Mercurial > repos > bgruening > autodock_vina
annotate test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.sdf @ 6:0ae768a0e5c0 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
author | bgruening |
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date | Wed, 19 Jun 2019 06:43:41 -0400 |
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6
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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1 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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2 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
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3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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4 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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5 66.9030 73.3450 36.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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6 66.8190 73.2170 37.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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7 66.0490 72.3370 37.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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8 66.2290 70.9500 37.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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9 67.2070 70.4140 38.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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10 68.5140 70.1440 38.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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11 69.2150 70.3400 37.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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12 69.3810 69.5970 39.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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13 68.7730 69.8280 40.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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14 69.3750 71.0120 41.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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15 68.7550 72.1570 41.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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16 67.3280 72.4970 41.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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17 69.4770 73.2270 42.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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18 67.5570 74.0540 38.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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19 66.9010 75.0480 38.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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20 67.6300 75.8170 39.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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21 68.9950 75.5990 39.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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22 69.6510 74.6060 39.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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23 68.9300 73.8240 38.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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24 67.0450 76.8040 40.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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25 67.5560 77.4980 40.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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26 69.7010 76.3670 40.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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27 69.2520 76.7930 41.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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28 1 2 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
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29 2 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
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30 2 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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31 4 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
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changeset
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32 4 5 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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33 6 5 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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34 6 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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35 7 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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36 8 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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37 9 10 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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38 10 11 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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39 11 13 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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40 12 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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41 14 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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42 14 15 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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43 15 16 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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44 16 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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45 16 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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46 17 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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47 18 17 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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48 19 18 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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changeset
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49 20 21 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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50 22 23 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
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51 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
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52 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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53 1 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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54 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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55 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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56 VINA RESULT: 0.0 0.000 0.000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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57 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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58 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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59 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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60 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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61 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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62 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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63 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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64 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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65 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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66 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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67 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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68 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
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69 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
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70 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
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71 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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72 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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73 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
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74 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
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75 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
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|
76 0.000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
77 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
78 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
79 0.000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
80 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
81 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
82 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
83 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
84 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
85 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
86 66.6610 72.1980 38.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
87 66.7310 71.5290 37.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
88 66.8850 70.1860 37.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
89 65.9100 69.3760 38.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
90 64.8700 69.0260 37.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
91 63.6420 69.5710 37.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
92 63.1050 70.6500 38.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
93 62.6920 69.1050 36.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
94 63.4080 68.3600 34.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
95 63.6580 69.2300 33.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
96 64.8520 69.6150 33.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
97 66.1830 69.2970 33.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
98 64.9420 70.4310 31.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
99 66.6870 72.0910 36.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
100 67.8460 72.1740 35.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
101 67.7620 72.7180 34.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
102 66.5410 73.1670 33.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
103 65.3840 73.0720 34.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
104 65.4530 72.5270 35.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
105 68.8600 72.8310 33.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
106 69.0010 73.5930 32.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
107 66.4750 73.7070 32.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
108 65.8740 74.4230 32.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
109 2 1 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
110 3 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
111 3 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
112 5 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
113 6 5 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
114 6 7 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
115 8 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
116 9 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
117 10 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
118 11 10 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
119 11 12 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
120 13 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
121 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
122 15 14 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
123 16 15 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
124 17 16 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
125 17 18 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
126 18 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
127 19 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
128 20 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
129 21 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
130 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
131 23 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
132 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
133 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
134 2 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
135 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
136 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
137 VINA RESULT: 0.0 3.859 6.800 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
138 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
139 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
140 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
141 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
142 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
143 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
144 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
145 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
146 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
147 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
148 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
149 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
150 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
151 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
152 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
153 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
154 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
155 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
156 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
157 3.859 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
158 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
159 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
160 6.800 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
161 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
162 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
163 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
164 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
165 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
166 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
167 68.0220 72.4500 43.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
168 68.9720 73.1050 42.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
169 70.1940 72.6470 42.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
170 70.2390 71.6670 41.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
171 70.4660 72.4070 40.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
172 69.5480 72.6890 39.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
173 68.1010 72.2810 39.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
174 69.9350 73.4490 37.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
175 71.2570 74.2120 38.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
176 71.0570 75.6780 38.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
177 71.4030 76.3470 39.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
178 71.9980 75.7140 40.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
179 71.2040 77.8380 39.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
180 68.9690 74.5850 42.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
181 69.6550 75.3910 43.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
182 69.6160 76.7710 43.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
183 68.9110 77.3480 42.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
184 68.2450 76.5600 41.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
185 68.2760 75.1710 41.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
186 70.2600 77.6070 44.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
187 71.1660 77.8610 44.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
188 68.8750 78.7060 42.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
189 69.3140 79.1230 41.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
190 2 1 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
191 3 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
192 4 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
193 5 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
194 6 7 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
195 6 5 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
196 8 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
197 8 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
198 9 10 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
199 10 11 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
200 11 13 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
201 11 12 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
202 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
203 14 15 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
204 16 15 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
205 16 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
206 17 16 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
207 18 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
208 18 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
209 19 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
210 21 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
211 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
212 23 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
213 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
214 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
215 3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
216 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
217 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
218 VINA RESULT: 0.0 2.967 4.947 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
219 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
220 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
221 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
222 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
223 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
224 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
225 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
226 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
227 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
228 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
229 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
230 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
231 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
232 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
233 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
234 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
235 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
236 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
237 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
238 2.967 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
239 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
240 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
241 4.947 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
242 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
243 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
244 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
245 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
246 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
247 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
248 71.4790 65.4560 36.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
249 72.5640 65.6580 37.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
250 73.5360 66.4970 36.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
251 73.1780 67.8710 36.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
252 73.5500 68.5750 37.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
253 72.7150 68.9650 38.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
254 71.2250 68.7520 38.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
255 73.2450 69.6760 39.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
256 74.7530 69.4800 40.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
257 75.0750 68.4170 41.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
258 75.7010 67.2410 40.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
259 76.1340 66.7320 39.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
260 76.0190 66.3090 42.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
261 73.0470 64.9720 38.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
262 74.0250 63.9690 38.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
263 74.4390 63.3440 39.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
264 73.8960 63.7150 40.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
265 72.9420 64.7190 40.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
266 72.5160 65.3570 39.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
267 75.3850 62.3550 39.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
268 75.1760 61.4650 39.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
269 74.3070 63.0870 41.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
270 74.2380 63.5350 42.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
271 1 2 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
272 2 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
273 3 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
274 4 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
275 4 5 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
276 5 6 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
277 6 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
278 7 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
279 8 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
280 9 10 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
281 11 10 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
282 11 13 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
283 12 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
284 14 19 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
285 15 14 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
286 15 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
287 16 17 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
288 17 18 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
289 17 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
290 19 18 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
291 20 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
292 21 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
293 22 23 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
294 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
295 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
296 4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
297 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
298 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
299 VINA RESULT: 0.0 7.373 9.992 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
300 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
301 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
302 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
303 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
304 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
305 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
306 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
307 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
308 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
309 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
310 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
311 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
312 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
313 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
314 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
315 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
316 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
317 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
318 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
319 7.373 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
320 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
321 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
322 9.992 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
323 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
324 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
325 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
326 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
327 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
328 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
329 64.8080 77.6860 27.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
330 64.7560 76.8540 28.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
331 65.2180 76.9730 29.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
332 64.7140 78.0650 30.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
333 63.5520 77.5380 30.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
334 62.2410 77.7290 30.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
335 61.7240 78.5380 29.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
336 61.1730 77.1290 31.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
337 61.7030 75.9850 32.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
338 61.3680 74.6240 31.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
339 62.2290 73.6890 31.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
340 63.7180 73.8740 31.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
341 61.7430 72.3370 30.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
342 64.1800 75.4950 27.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
343 65.0060 74.3640 27.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
344 64.4260 73.1130 27.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
345 63.0420 72.9820 27.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
346 62.2140 74.0910 27.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
347 62.7830 75.3550 27.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
348 65.1810 71.9760 27.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
349 65.6620 71.6310 28.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
350 62.4860 71.7470 27.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
351 62.4770 71.3480 26.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
352 1 2 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
353 2 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
354 3 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
355 4 5 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
356 6 5 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
357 6 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
358 7 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
359 8 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
360 10 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
361 11 10 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
362 12 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
363 13 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
364 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
365 15 14 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
366 16 15 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
367 17 16 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
368 17 18 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
369 18 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
370 19 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
371 20 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
372 20 21 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
373 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
374 23 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
375 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
376 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
377 5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
378 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
379 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
380 VINA RESULT: 0.0 10.065 12.509 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
381 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
382 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
383 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
384 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
385 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
386 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
387 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
388 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
389 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
390 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
391 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
392 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
393 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
394 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
395 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
396 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
397 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
398 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
399 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
400 10.065 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
401 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
402 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
403 12.509 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
404 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
405 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
406 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
407 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
408 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
409 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
410 73.4100 72.4390 27.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
411 73.4050 73.3180 28.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
412 72.3260 73.9100 28.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
413 71.3880 73.0540 29.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
414 71.7640 73.0300 30.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
415 72.4100 72.0420 31.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
416 72.8630 70.7610 30.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
417 72.7190 72.1630 33.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
418 72.6520 73.6090 33.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
419 74.0110 74.2510 33.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
420 74.4850 75.3020 32.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
421 73.7460 75.9920 31.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
422 75.8470 75.8800 33.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
423 74.6310 73.9450 28.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
424 75.0160 75.2410 28.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
425 76.1750 75.7850 28.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
426 76.9420 75.0560 29.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
427 76.5610 73.7810 30.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
428 75.3970 73.2220 29.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
429 76.6040 77.0410 28.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
430 77.2290 77.1870 27.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
431 78.0840 75.6000 30.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
432 78.6600 75.0680 30.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
433 1 2 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
434 2 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
435 2 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
436 3 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
437 4 5 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
438 5 6 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
439 6 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
440 7 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
441 8 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
442 9 10 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
443 11 13 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
444 11 10 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
445 12 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
446 14 19 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
447 15 14 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
448 15 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
449 16 17 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
450 17 18 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
451 17 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
452 19 18 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
453 20 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
454 21 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
455 22 23 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
456 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
457 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
458 6 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
459 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
460 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
461 VINA RESULT: 0.0 9.552 11.270 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
462 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
463 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
464 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
465 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
466 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
467 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
468 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
469 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
470 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
471 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
472 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
473 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
474 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
475 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
476 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
477 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
478 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
479 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
480 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
481 9.552 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
482 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
483 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
484 11.270 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
485 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
486 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
487 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
488 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
489 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
490 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
491 69.0400 73.8920 32.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
492 70.1140 73.3740 33.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
493 71.2700 73.9950 33.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
494 71.2380 74.8510 34.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
495 71.6910 74.0270 35.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
496 70.9150 73.4900 36.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
497 69.4180 73.6460 36.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
498 71.5250 72.6770 37.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
499 72.9380 72.1750 37.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
500 72.9590 70.7360 36.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
501 73.3150 70.2610 35.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
502 73.6940 71.1170 34.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
503 73.3560 68.7800 35.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
504 70.3650 71.9110 32.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
505 71.0960 71.3410 31.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
506 71.2980 69.9670 31.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
507 70.7880 69.1670 32.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
508 70.0800 69.7220 33.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
509 69.8700 71.1020 33.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
510 71.9960 69.3540 30.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
511 72.2630 68.4450 30.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
512 70.9870 67.8170 32.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
513 70.5220 67.2550 33.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
514 1 2 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
515 2 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
516 3 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
517 4 5 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
518 5 6 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
519 6 7 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
520 6 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
521 9 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
522 10 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
523 11 10 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
524 12 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
525 13 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
526 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
527 14 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
528 15 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
529 16 15 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
530 16 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
531 17 18 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
532 18 19 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
533 20 21 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
534 20 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
535 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
536 22 23 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
537 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
538 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
539 7 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
540 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
541 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
542 VINA RESULT: 0.0 4.758 7.761 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
543 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
544 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
545 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
546 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
547 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
548 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
549 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
550 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
551 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
552 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
553 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
554 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
555 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
556 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
557 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
558 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
559 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
560 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
561 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
562 4.758 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
563 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
564 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
565 7.761 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
566 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
567 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
568 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
569 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
570 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
571 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
572 77.3570 72.1000 37.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
573 77.0580 72.5390 35.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
574 76.1310 72.0500 35.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
575 74.7950 71.9220 35.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
576 74.0650 73.1730 35.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
577 73.7570 74.2180 35.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
578 74.1070 74.2890 37.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
579 73.0050 75.4210 35.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
580 73.0620 75.5130 33.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
581 74.0940 76.4970 33.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
582 75.2070 76.2300 32.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
583 75.6690 74.8510 32.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
584 76.1090 77.3370 32.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
585 77.7010 73.7220 35.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
586 78.6100 73.5740 34.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
587 79.1980 74.7050 33.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
588 78.8830 75.9700 34.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
589 77.9720 76.1310 35.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
590 77.3720 75.0020 35.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
591 80.0950 74.6220 32.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
592 80.0680 75.2210 31.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
593 79.4740 77.0730 33.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
594 80.3870 77.2630 33.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
595 2 1 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
596 3 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
597 3 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
598 5 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
599 5 6 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
600 6 7 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
601 8 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
602 9 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
603 10 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
604 11 10 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
605 12 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
606 13 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
607 14 19 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
608 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
609 15 14 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
610 16 17 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
611 16 15 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
612 17 18 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
613 18 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
614 20 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
615 21 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
616 22 23 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
617 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
618 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
619 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
620 8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
621 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
622 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
623 VINA RESULT: 0.0 8.908 10.819 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
624 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
625 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
626 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
627 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
628 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
629 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
630 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
631 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
632 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
633 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
634 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
635 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
636 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
637 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
638 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
639 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
640 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
641 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
642 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
643 8.908 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
644 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
645 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
646 10.819 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
647 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
648 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
649 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
650 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
651 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
652 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
653 67.5200 66.7570 36.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
654 68.4350 67.4800 36.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
655 69.0680 67.4870 38.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
656 69.6620 66.2580 38.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
657 71.1010 66.3010 38.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
658 71.6570 65.6600 37.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
659 70.8900 64.7650 36.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
660 73.1410 65.8000 36.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
661 73.7730 67.0250 37.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
662 73.9260 68.1940 36.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
663 73.3120 69.3930 36.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
664 72.2760 69.7600 37.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
665 73.6270 70.4960 35.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
666 69.0260 68.5460 36.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
667 68.7600 69.9010 36.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
668 69.3220 70.8640 35.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
669 70.1470 70.4910 34.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
670 70.4330 69.1550 34.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
671 69.8750 68.1750 34.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
672 69.0930 72.2000 35.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
673 69.8050 72.8170 35.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
674 70.6870 71.4480 33.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
675 71.5330 71.8260 33.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
676 1 2 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
677 2 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
678 3 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
679 5 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
680 6 5 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
681 7 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
682 8 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
683 8 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
684 10 11 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
685 10 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
686 11 12 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
687 13 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
688 14 15 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
689 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
690 16 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
691 16 15 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
692 17 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
693 18 17 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
694 18 19 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
695 19 14 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
696 20 21 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
697 22 23 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
698 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
699 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
700 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
701 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
702 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
703 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
704 VINA RESULT: 0.0 4.989 6.808 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
705 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
706 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
707 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
708 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
709 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
710 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
711 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
712 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
713 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
714 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
715 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
716 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
717 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
718 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
719 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
720 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
721 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
722 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
723 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
724 4.989 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
725 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
726 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
727 6.808 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
728 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
729 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
730 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
731 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
732 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
733 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
734 69.6610 62.5490 34.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
735 68.6460 63.1800 34.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
736 67.4270 62.6880 35.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
737 67.3570 61.8470 36.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
738 66.9830 62.7260 37.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
739 67.8030 63.1870 38.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
740 69.2740 62.8720 38.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
741 67.2720 64.0720 39.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
742 65.9230 64.7170 39.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
743 66.0580 66.1450 38.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
744 65.7650 66.6420 37.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
745 65.3100 65.8190 36.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
746 65.8840 68.1170 37.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
747 68.5510 64.6610 34.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
748 67.8950 65.2960 33.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
749 67.8400 66.6820 33.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
750 68.4220 67.4340 34.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
751 69.0570 66.8180 35.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
752 69.1190 65.4240 35.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
753 67.2200 67.3550 32.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
754 67.6940 67.9510 32.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
755 68.3670 68.7980 34.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
756 68.5120 69.3050 35.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
757 1 2 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
758 2 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
759 3 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
760 4 5 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
761 5 6 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
762 6 7 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
763 6 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
764 9 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
765 10 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
766 11 10 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
767 12 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
768 13 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
769 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
770 14 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
771 15 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
772 16 15 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
773 16 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
774 17 18 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
775 18 19 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
776 20 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
777 21 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
778 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
779 22 23 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
780 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
781 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
782 10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
783 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
784 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
785 VINA RESULT: 0.0 6.560 9.146 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
786 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
787 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
788 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
789 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
790 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
791 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
792 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
793 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
794 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
795 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
796 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
797 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
798 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
799 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
800 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
801 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
802 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
803 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
804 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
805 6.560 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
806 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
807 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
808 9.146 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
809 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
810 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
811 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
812 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
813 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
814 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
815 64.5690 74.0680 34.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
816 65.5200 73.5610 33.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
817 66.7860 74.0370 33.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
818 67.4520 74.2880 34.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
819 68.2500 73.0580 35.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
820 67.9400 72.1010 36.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
821 66.7020 72.1250 37.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
822 68.8570 70.9080 36.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
823 69.8360 70.6900 35.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
824 69.3870 69.6070 34.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
825 69.0380 69.7460 32.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
826 68.9590 71.0590 32.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
827 68.6810 68.5490 32.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
828 65.4530 72.2950 33.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
829 65.4850 72.2990 31.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
830 65.4070 71.0940 30.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
831 65.3070 69.8930 31.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
832 65.2940 69.8740 33.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
833 65.3720 71.0790 33.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
834 65.4270 71.0370 29.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
835 64.8760 70.4340 29.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
836 65.2240 68.7150 30.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
837 65.5960 67.9240 31.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
838 2 1 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
839 3 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
840 3 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
841 4 5 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
842 5 6 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
843 6 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
844 6 7 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
845 9 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
846 10 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
847 11 10 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
848 12 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
849 13 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
850 14 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
851 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
852 15 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
853 16 15 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
854 16 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
855 17 18 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
856 18 19 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
857 20 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
858 21 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
859 22 23 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
860 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
861 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
862 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
863 11 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
864 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
865 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
866 VINA RESULT: 0.0 4.373 7.846 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
867 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
868 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
869 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
870 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
871 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
872 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
873 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
874 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
875 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
876 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
877 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
878 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
879 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
880 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
881 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
882 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
883 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
884 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
885 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
886 4.373 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
887 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
888 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
889 7.846 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
890 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
891 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
892 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
893 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
894 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
895 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
896 68.3790 62.2270 38.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
897 68.0470 63.3330 37.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
898 67.2110 63.6320 36.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
899 65.8940 63.0800 36.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
900 65.0130 64.1190 37.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
901 64.5540 64.1330 38.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
902 64.8600 63.0640 39.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
903 63.6610 65.2610 39.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
904 63.7370 66.5120 38.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
905 64.6410 67.5760 38.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
906 65.7940 68.0390 38.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
907 66.4420 67.5050 36.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
908 66.5520 69.1660 38.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
909 68.5420 64.6040 38.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
910 69.4840 65.3960 37.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
911 69.9290 66.5700 38.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
912 69.4410 66.9610 39.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
913 68.4940 66.1970 40.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
914 68.0360 65.0140 39.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
915 70.8510 67.3780 37.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
916 70.9890 68.2770 37.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
917 69.8920 68.1150 39.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
918 69.3270 68.8790 40.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
919 2 1 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
920 2 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
921 3 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
922 3 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
923 4 5 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
924 5 6 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
925 6 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
926 6 7 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
927 9 10 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
928 9 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
929 11 10 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
930 11 13 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
931 12 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
932 14 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
933 15 16 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
934 15 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
935 16 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
936 17 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
937 17 18 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
938 19 18 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
939 20 21 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
940 20 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
941 22 23 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
942 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
943 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
944 12 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
945 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
946 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
947 VINA RESULT: 0.0 5.905 8.469 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
948 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
949 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
950 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
951 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
952 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
953 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
954 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
955 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
956 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
957 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
958 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
959 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
960 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
961 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
962 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
963 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
964 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
965 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
966 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
967 5.905 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
968 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
969 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
970 8.469 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
971 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
972 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
973 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
974 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
975 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
976 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
977 76.9140 72.9170 30.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
978 76.1800 72.0080 30.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
979 74.8370 72.0530 29.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
980 74.3280 73.0260 28.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
981 74.1670 72.3360 27.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
982 74.9780 72.4390 26.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
983 76.2130 73.3010 26.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
984 74.6790 71.6760 25.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
985 73.7100 70.5060 25.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
986 74.4120 69.1770 25.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
987 74.4680 68.3600 26.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
988 73.8860 68.6780 28.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
989 75.1510 67.0180 26.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
990 76.6430 70.6260 29.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
991 76.3950 69.5790 30.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
992 76.8560 68.3040 30.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
993 77.5470 68.0650 29.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
994 77.7820 69.0870 28.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
995 77.3240 70.3750 28.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
996 76.6490 67.2470 31.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
997 75.8000 67.0760 31.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
998 78.0010 66.8080 28.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
999 78.2200 66.2160 29.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1000 2 1 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1001 3 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1002 4 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1003 5 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1004 6 5 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1005 7 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1006 8 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1007 8 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1008 9 10 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1009 10 11 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1010 11 12 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1011 13 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1012 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1013 14 15 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1014 16 15 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1015 16 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1016 17 16 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1017 18 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1018 18 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1019 19 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1020 20 21 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1021 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1022 22 23 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1023 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1024 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1025 13 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1026 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1027 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1028 VINA RESULT: 0.0 12.324 14.703 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1029 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1030 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1031 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1032 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1033 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1034 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1035 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1036 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1037 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1038 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1039 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1040 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1041 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1042 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1043 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1044 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1045 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1046 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1047 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1048 12.324 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1049 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1050 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1051 14.703 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1052 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1053 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1054 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1055 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1056 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1057 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1058 70.2130 66.7680 44.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1059 70.3180 67.3390 43.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1060 69.5710 68.3710 42.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1061 69.5250 69.5490 43.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1062 70.5850 70.4750 42.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1063 71.7950 70.7160 43.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1064 72.2830 70.0710 44.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1065 72.7650 71.6910 42.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1066 72.4330 71.9720 41.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1067 73.2880 71.1770 40.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1068 72.8830 70.2210 39.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1069 71.4740 69.7080 39.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1070 73.8540 69.5650 38.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1071 71.3080 66.9740 42.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1072 70.9150 66.3020 40.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1073 71.8740 65.9680 39.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1074 73.2100 66.3040 40.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1075 73.6090 66.9860 41.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1076 72.6550 67.3290 42.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1077 71.5500 65.3080 38.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1078 71.8000 64.4030 38.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1079 74.1440 65.9640 39.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1080 73.9190 65.3530 38.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1081 2 1 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1082 3 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1083 3 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1084 5 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1085 5 6 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1086 6 7 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1087 8 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1088 9 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1089 10 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1090 11 10 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1091 12 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1092 13 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1093 14 19 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1094 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1095 15 14 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1096 16 17 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1097 16 15 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1098 17 18 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1099 18 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1100 20 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1101 21 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1102 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1103 23 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1104 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1105 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1106 14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1107 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1108 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1109 VINA RESULT: 0.0 5.481 8.276 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1110 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1111 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1112 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1113 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1114 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1115 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1116 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1117 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1118 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1119 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1120 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1121 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1122 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1123 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1124 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1125 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1126 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1127 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1128 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1129 5.481 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1130 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1131 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1132 8.276 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1133 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1134 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1135 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1136 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1137 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1138 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1139 71.9210 71.3320 38.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1140 71.1820 70.5140 38.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1141 70.1000 70.7580 37.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1142 70.3070 71.5520 36.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1143 70.5350 70.5990 35.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1144 71.7170 70.2880 34.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1145 73.0360 70.8780 35.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1146 71.7870 69.3000 33.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1147 70.5400 68.4130 33.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1148 70.7440 67.0460 34.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1149 70.1200 66.5210 35.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1150 69.1360 67.2600 36.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1151 70.3790 65.1010 35.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1152 71.3270 69.0440 38.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1153 70.4500 68.3130 39.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1154 70.6280 66.9430 39.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1155 71.6590 66.2990 38.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1156 72.5210 67.0090 38.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1157 72.3540 68.3880 37.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1158 69.8090 66.1790 40.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1159 70.1480 65.4820 40.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1160 71.8280 64.9520 38.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1161 72.4600 64.4960 38.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1162 2 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1163 2 1 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1164 3 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1165 4 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1166 5 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1167 6 7 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1168 6 5 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1169 8 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1170 9 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1171 9 10 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1172 10 11 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1173 11 13 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1174 11 12 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1175 14 15 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1176 15 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1177 16 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1178 17 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1179 17 16 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1180 18 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1181 19 18 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1182 19 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1183 20 21 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1184 23 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1185 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1186 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1187 15 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1188 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1189 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1190 VINA RESULT: 0.0 4.529 7.709 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1191 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1192 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1193 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1194 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1195 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1196 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1197 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1198 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1199 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1200 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1201 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1202 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1203 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1204 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1205 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1206 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1207 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1208 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1209 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1210 4.529 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1211 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1212 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1213 7.709 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1214 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1215 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1216 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1217 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1218 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1219 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1220 66.8220 70.5230 39.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1221 67.2870 71.4470 39.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1222 67.9930 72.5020 39.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1223 69.1780 72.2100 40.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1224 70.3230 72.2570 39.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1225 70.9710 71.2060 38.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1226 70.6350 69.7680 39.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1227 72.1240 71.4160 37.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1228 72.1420 72.8240 37.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1229 71.5510 72.8710 35.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1230 70.4350 73.5200 35.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1231 69.5130 74.2720 36.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1232 70.0110 73.5340 34.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1233 67.1350 71.6010 37.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1234 66.2620 72.5570 37.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1235 66.1400 72.6590 35.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1236 66.8820 71.8300 34.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1237 67.7630 70.8940 35.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1238 67.8970 70.7800 36.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1239 65.3000 73.5680 35.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1240 64.3960 73.6640 35.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1241 66.7470 71.9370 33.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1242 66.4650 71.1840 33.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1243 2 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1244 2 1 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1245 3 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1246 5 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1247 6 7 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1248 6 5 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1249 8 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1250 9 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1251 10 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1252 11 10 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1253 11 12 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1254 13 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1255 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1256 15 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1257 16 15 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1258 17 18 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1259 17 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1260 18 19 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1261 19 14 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1262 20 21 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1263 20 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1264 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1265 23 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1266 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1267 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1268 16 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1269 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1270 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1271 VINA RESULT: 0.0 2.548 5.281 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1272 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1273 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1274 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1275 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1276 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1277 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1278 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1279 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1280 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1281 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1282 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1283 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1284 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1285 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1286 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1287 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1288 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1289 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1290 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1291 2.548 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1292 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1293 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1294 5.281 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1295 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1296 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1297 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1298 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1299 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1300 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1301 76.2250 71.7590 42.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1302 75.4720 71.7960 43.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1303 74.3530 72.5470 43.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1304 73.3400 72.3890 42.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1305 72.3650 71.3770 43.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1306 72.2640 70.0810 42.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1307 73.1430 69.4300 41.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1308 71.2150 69.1740 43.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1309 70.6620 69.7250 44.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1310 71.2930 69.0870 46.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1311 72.0640 69.6840 47.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1312 72.5080 71.1190 47.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1313 72.5640 68.9220 48.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1314 75.6680 71.0150 44.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1315 76.1050 71.6340 46.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1316 76.2880 70.8650 47.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1317 76.0330 69.4960 47.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1318 75.5830 68.8750 46.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1319 75.3930 69.6370 44.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1320 76.7170 71.4120 48.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1321 76.2800 71.2330 49.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1322 76.2250 68.7500 48.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1323 76.1110 69.1480 49.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1324 1 2 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1325 2 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1326 2 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1327 4 5 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1328 4 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1329 6 5 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1330 6 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1331 7 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1332 8 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1333 9 10 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1334 10 11 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1335 11 13 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1336 12 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1337 14 15 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1338 15 16 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1339 16 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1340 17 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1341 17 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1342 18 17 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1343 19 14 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1344 19 18 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1345 20 21 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1346 22 23 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1347 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1348 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1349 17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1350 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1351 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1352 VINA RESULT: 0.0 7.043 9.534 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1353 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1354 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1355 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1356 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1357 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1358 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1359 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1360 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1361 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1362 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1363 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1364 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1365 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1366 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1367 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1368 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1369 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1370 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1371 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1372 7.043 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1373 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1374 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1375 9.534 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1376 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1377 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1378 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1379 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1380 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1381 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1382 68.4670 67.0210 33.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1383 68.5760 68.1670 33.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1384 67.5810 69.0040 32.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1385 66.5500 69.2610 33.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1386 66.9300 70.5220 34.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1387 67.4550 70.6220 35.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1388 67.7440 69.4400 36.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1389 67.7860 71.9800 36.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1390 67.9000 73.0860 35.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1391 69.3280 73.3970 34.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1392 69.9220 73.2150 33.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1393 69.2660 72.5800 32.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1394 71.3470 73.6480 33.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1395 69.8730 68.8700 32.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1396 70.4110 69.0960 31.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1397 71.6320 69.7460 31.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1398 72.3100 70.1770 32.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1399 71.7790 69.9780 33.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1400 70.5510 69.3250 34.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1401 72.2080 69.9870 30.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1402 72.7700 70.7390 30.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1403 73.5140 70.8090 32.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1404 73.7790 71.1540 31.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1405 2 1 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1406 3 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1407 3 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1408 4 5 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1409 5 6 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1410 6 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1411 6 7 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1412 9 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1413 10 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1414 11 10 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1415 12 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1416 13 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1417 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1418 14 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1419 15 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1420 16 15 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1421 16 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1422 17 18 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1423 18 19 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1424 20 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1425 21 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1426 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1427 23 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1428 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1429 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1430 18 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1431 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1432 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1433 VINA RESULT: 0.0 5.414 7.921 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1434 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1435 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1436 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1437 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1438 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1439 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1440 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1441 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1442 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1443 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1444 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1445 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1446 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1447 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1448 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1449 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1450 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1451 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1452 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1453 5.414 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1454 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1455 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1456 7.921 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1457 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1458 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1459 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1460 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1461 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1462 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1463 72.4550 68.4360 43.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1464 72.1360 67.7640 42.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1465 72.9140 66.9010 41.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1466 73.5290 65.8430 42.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1467 72.6240 64.6510 42.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1468 71.7760 64.1820 43.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1469 71.6070 64.8030 44.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1470 70.9200 62.9520 43.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1471 70.7870 62.6290 41.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1472 69.4870 63.1120 41.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1473 69.3180 64.0570 40.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1474 70.4270 64.8750 39.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1475 67.9500 64.3800 39.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1476 70.7900 67.7920 41.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1477 70.5780 68.4320 40.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1478 69.3020 68.4460 40.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1479 68.2460 67.8250 40.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1480 68.4470 67.1720 41.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1481 69.7260 67.1490 42.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1482 69.0340 69.0590 38.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1483 69.6860 69.1230 38.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1484 66.9940 67.8520 40.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1485 66.5970 68.6840 39.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1486 2 1 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1487 3 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1488 3 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1489 5 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1490 5 6 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1491 6 7 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1492 8 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1493 9 8 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1494 10 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1495 11 10 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1496 12 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1497 13 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1498 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1499 14 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1500 15 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1501 16 15 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1502 16 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1503 17 18 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1504 18 19 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1505 20 16 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1506 21 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1507 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1508 23 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1509 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1510 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1511 19 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1512 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1513 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1514 VINA RESULT: 0.0 5.737 8.627 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1515 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1516 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1517 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1518 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1519 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1520 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1521 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1522 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1523 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1524 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1525 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1526 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1527 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1528 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1529 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1530 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1531 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1532 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1533 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1534 5.737 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1535 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1536 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1537 8.627 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1538 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1539 $$$$ |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1540 ./output1.dat |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1541 OpenBabel06171915303D |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1542 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1543 23 23 0 0 0 0 0 0 0 0999 V2000 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1544 66.6420 67.4990 40.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1545 66.8380 68.6440 40.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1546 67.8530 69.1000 41.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1547 69.1820 68.8470 40.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1548 69.6150 70.0630 40.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1549 69.6800 70.1970 38.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1550 69.3200 69.1030 37.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1551 70.1450 71.5000 38.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1552 70.0730 72.6890 39.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1553 68.8480 73.5420 38.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1554 67.8250 73.7350 39.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1555 67.6850 73.0530 41.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1556 66.7000 74.6830 39.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1557 65.9480 69.7870 40.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1558 65.0990 70.3450 41.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1559 64.2740 71.4040 40.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1560 64.2960 71.9130 39.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1561 65.1460 71.3820 38.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1562 65.9820 70.3160 38.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1563 63.4210 71.9850 41.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1564 62.7920 72.6460 41.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1565 63.4750 72.9500 39.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1566 62.7330 72.7990 38.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1567 1 2 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1568 2 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1569 4 3 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1570 5 4 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1571 6 5 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1572 7 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1573 8 6 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1574 8 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1575 10 9 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1576 10 11 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1577 11 12 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1578 13 11 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1579 14 2 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1580 14 15 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1581 16 15 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1582 16 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1583 17 16 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1584 18 19 2 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1585 18 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1586 19 14 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1587 21 20 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1588 22 17 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1589 23 22 1 0 0 0 0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1590 M END |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1591 > <MODEL> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1592 20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1593 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1594 > <REMARK> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1595 VINA RESULT: 0.0 2.715 4.755 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1596 9 active torsions: |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1597 status: ('A' for Active; 'I' for Inactive) |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1598 1 A between atoms: C_2 and O_3 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1599 2 A between atoms: C_2 and C_14 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1600 3 A between atoms: O_3 and C_4 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1601 4 A between atoms: C_4 and C_5 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1602 5 A between atoms: C_6 and C_8 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1603 6 A between atoms: C_8 and C_9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1604 7 A between atoms: C_9 and C_10 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1605 8 A between atoms: C_16 and O_17 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1606 9 A between atoms: C_19 and O_20 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1607 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1608 > <TORSDO> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1609 F 9 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1610 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1611 > <SCORE> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1612 0.0 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1613 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1614 > <RMSD_LB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1615 2.715 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1616 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1617 > <RMSD_UB> |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1618 4.755 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1619 |
0ae768a0e5c0
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a2f6034a691af458e3df662e36d7f05617982bdc
bgruening
parents:
diff
changeset
|
1620 $$$$ |