Mercurial > repos > bgruening > autodock_vina

annotate test-data/ligand_params.sdf @ 8:7a871df65202 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:13:41 -0400
parents 7b2f205b3f68
children 90ea16534012
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
1 =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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diff changeset
2 OpenBabel09251908563D
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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4 18 19 0 0 1 0 0 0 0 0999 V2000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
5 34.9280 -44.6820 75.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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6 33.7190 -44.2180 75.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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7 32.5470 -44.4040 75.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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8 32.5480 -45.0510 73.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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9 33.7800 -45.5040 73.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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10 34.9620 -45.3300 74.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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11 31.2900 -45.2520 73.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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12 30.1270 -44.5310 73.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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13 28.9630 -44.7240 72.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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14 28.9360 -45.6290 71.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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15 30.0760 -46.3550 71.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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16 31.2400 -46.1640 72.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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17 36.0850 -44.4870 76.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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18 38.4290 -44.6740 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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19 37.2990 -44.2490 75.3930 C 0 0 2 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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20 37.3310 -42.7720 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
21 37.7150 -42.4760 73.8650 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
22 36.9860 -41.9560 75.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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23 1 2 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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24 1 13 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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25 3 2 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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26 4 3 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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27 5 4 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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28 5 6 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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29 6 1 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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30 7 8 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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31 7 4 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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32 9 8 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
33 10 9 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
34 11 10 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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35 11 12 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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36 12 7 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
37 15 13 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
38 15 14 1 1 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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39 16 15 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
40 16 18 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
41 17 16 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
42 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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43 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
44 1
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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45
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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46 > <REMARK>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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47 VINA RESULT: -6.3 0.000 0.000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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48 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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diff changeset
49 5 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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50 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
51 1 A between atoms: C_1 and C_8
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
52 2 A between atoms: C_2 and C_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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53 3 A between atoms: C_8 and C_9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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54 4 A between atoms: C_8 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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55 5 A between atoms: C_10 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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56 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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57 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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58
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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59 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
60 F 4
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
61
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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62 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
63 -6.3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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64
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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65 > <RMSD_LB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
66 0.000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
67
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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68 > <RMSD_UB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
69 0.000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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70
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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71 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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72 =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
73 OpenBabel09251908563D
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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74
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
75 18 19 0 0 1 0 0 0 0 0999 V2000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
76 31.9300 -45.2520 74.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
77 32.3420 -44.4800 75.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
78 33.6900 -44.4000 75.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
79 34.6560 -45.0850 74.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
80 34.2090 -45.8540 73.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
81 32.8670 -45.9430 73.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
82 36.1070 -45.0040 75.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
83 36.9740 -46.0760 74.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
84 38.3250 -45.9860 75.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
85 38.8420 -44.8280 75.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
86 38.0010 -43.7540 75.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
87 36.6500 -43.8410 75.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
88 30.5870 -45.3240 73.7170 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
89 29.0480 -43.9840 72.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
90 30.1640 -45.0070 72.3960 C 0 0 2 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
91 29.7340 -46.3080 71.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
92 28.6180 -46.7750 72.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
93 30.5400 -46.8260 70.9270 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
94 1 2 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
95 2 3 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
96 4 7 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
97 4 3 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
98 5 4 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
99 6 5 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
100 6 1 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
101 7 12 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
102 8 7 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
103 8 9 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
104 9 10 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
105 10 11 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
106 12 11 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
107 13 1 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
108 15 14 1 1 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
109 15 13 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
110 16 17 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
111 16 15 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
112 18 16 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
113 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
114 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
115 2
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
116
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
117 > <REMARK>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
118 VINA RESULT: -5.8 3.273 7.169
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
119 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
120 5 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
121 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
122 1 A between atoms: C_1 and C_8
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
123 2 A between atoms: C_2 and C_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
124 3 A between atoms: C_8 and C_9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
125 4 A between atoms: C_8 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
126 5 A between atoms: C_10 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
127 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
128 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
129
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
130 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
131 F 4
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
132
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
133 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
134 -5.8
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
135
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
136 > <RMSD_LB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
137 3.273
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
138
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
139 > <RMSD_UB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
140 7.169
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
141
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
142 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
143 =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
144 OpenBabel09251908563D
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
145
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
146 18 19 0 0 1 0 0 0 0 0999 V2000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
147 34.0020 -41.9370 79.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
148 35.0170 -42.8150 78.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
149 34.8240 -43.6790 77.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
150 33.6200 -43.6940 76.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
151 32.6170 -42.7990 77.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
152 32.7940 -41.9260 78.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
153 33.4050 -44.6220 75.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
154 32.1490 -45.1780 75.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
155 31.9610 -46.0370 74.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
156 33.0130 -46.3520 73.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
157 34.2660 -45.8130 73.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
158 34.4570 -44.9540 74.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
159 34.2070 -41.0870 80.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
160 36.0800 -39.6510 80.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
161 34.6000 -39.7440 79.8160 C 0 0 2 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
162 33.7150 -38.8300 80.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
163 34.0490 -38.6300 81.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
164 32.7030 -38.3580 80.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
165 1 13 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
166 2 1 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
167 3 2 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
168 4 5 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
169 4 3 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
170 5 6 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
171 6 1 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
172 7 4 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
173 8 7 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
174 9 8 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
175 10 11 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
176 10 9 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
177 11 12 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
178 12 7 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
179 15 13 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
180 15 14 1 1 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
181 15 16 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
182 16 17 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
183 18 16 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
184 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
185 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
186 3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
187
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
188 > <REMARK>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
189 VINA RESULT: -5.7 4.148 5.451
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
190 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
191 5 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
192 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
193 1 A between atoms: C_1 and C_8
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
194 2 A between atoms: C_2 and C_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
195 3 A between atoms: C_8 and C_9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
196 4 A between atoms: C_8 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
197 5 A between atoms: C_10 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
198 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
199 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
200
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
201 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
202 F 4
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
203
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
204 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
205 -5.7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
206
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
207 > <RMSD_LB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
208 4.148
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
209
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
210 > <RMSD_UB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
211 5.451
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
212
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
213 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
214 =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
215 OpenBabel09251908563D
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
216
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
217 18 19 0 0 1 0 0 0 0 0999 V2000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
218 35.2200 -45.3400 74.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
219 34.9150 -44.7110 75.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
220 33.6060 -44.3450 76.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
221 32.5730 -44.5930 75.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
222 32.9120 -45.2260 73.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
223 34.2150 -45.6020 73.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
224 31.1630 -44.2010 75.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
225 30.2890 -43.8100 74.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
226 28.9760 -43.4520 74.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
227 28.5050 -43.4850 76.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
228 29.3540 -43.8680 77.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
229 30.6670 -44.2260 76.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
230 36.5250 -45.6950 74.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
231 37.5860 -44.0250 73.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
232 37.5350 -44.6950 74.3960 C 0 0 2 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
233 38.8370 -45.3820 74.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
234 39.0110 -46.5580 74.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
235 39.6330 -44.7200 75.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
236 1 2 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
237 2 3 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
238 4 7 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
239 4 3 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
240 5 4 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
241 6 5 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
242 6 1 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
243 7 12 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
244 8 9 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
245 8 7 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
246 9 10 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
247 10 11 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
248 12 11 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
249 13 15 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
250 13 1 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
251 15 14 1 6 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
252 15 16 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
253 16 18 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
254 17 16 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
255 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
256 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
257 4
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
258
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
259 > <REMARK>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
260 VINA RESULT: -5.6 2.189 3.077
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
261 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
262 5 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
263 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
264 1 A between atoms: C_1 and C_8
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
265 2 A between atoms: C_2 and C_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
266 3 A between atoms: C_8 and C_9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
267 4 A between atoms: C_8 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
268 5 A between atoms: C_10 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
269 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
270 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
271
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
272 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
273 F 4
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
274
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
275 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
276 -5.6
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
277
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
278 > <RMSD_LB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
279 2.189
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
280
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
281 > <RMSD_UB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
282 3.077
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
283
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
284 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
285 =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
286 OpenBabel09251908563D
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
287
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
288 18 19 0 0 1 0 0 0 0 0999 V2000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
289 35.6950 -45.0300 75.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
290 34.9170 -44.4730 76.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
291 33.5710 -44.2220 76.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
292 32.9690 -44.5150 75.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
293 33.7790 -45.0740 74.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
294 35.1260 -45.3340 74.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
295 31.5230 -44.2470 74.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
296 30.6630 -43.8650 75.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
297 29.3180 -43.6120 75.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
298 28.8050 -43.7240 74.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
299 29.6380 -44.1000 73.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
300 30.9830 -44.3550 73.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
301 37.0310 -45.2710 75.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
302 38.5880 -46.4080 74.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
303 37.9610 -45.0570 74.7890 C 0 0 2 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
304 38.9600 -44.0030 75.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
305 38.6440 -42.8050 75.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
306 40.0360 -44.4170 75.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
307 1 13 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
308 1 2 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
309 3 2 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
310 4 3 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
311 5 6 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
312 5 4 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
313 6 1 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
314 7 4 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
315 7 8 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
316 9 8 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
317 10 9 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
318 11 12 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
319 11 10 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
320 12 7 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
321 15 14 1 1 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
322 15 16 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
323 15 13 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
324 16 18 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
325 17 16 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
326 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
327 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
328 5
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
329
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
330 > <REMARK>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
331 VINA RESULT: -5.6 1.615 2.210
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
332 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
333 5 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
334 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
335 1 A between atoms: C_1 and C_8
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
336 2 A between atoms: C_2 and C_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
337 3 A between atoms: C_8 and C_9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
338 4 A between atoms: C_8 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
339 5 A between atoms: C_10 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
340 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
341 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
342
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
343 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
344 F 4
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
345
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
346 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
347 -5.6
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
348
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
349 > <RMSD_LB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
350 1.615
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
351
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
352 > <RMSD_UB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
353 2.210
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
354
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
355 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
356 =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
357 OpenBabel09251908563D
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
358
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
359 18 19 0 0 1 0 0 0 0 0999 V2000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
360 35.8490 -42.1210 77.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
361 36.0250 -40.7420 77.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
362 35.4560 -40.0580 78.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
363 34.7000 -40.7240 79.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
364 34.5400 -42.1100 79.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
365 35.1040 -42.8110 78.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
366 34.0830 -39.9930 80.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
367 34.8640 -39.2970 81.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
368 34.2770 -38.6150 82.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
369 32.9040 -38.6050 82.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
370 32.1110 -39.2890 81.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
371 32.6960 -39.9710 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
372 36.4180 -42.7860 76.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
373 38.0360 -44.5060 76.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
374 36.5460 -44.2020 76.2660 C 0 0 2 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
375 35.7700 -44.7930 75.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
376 36.2750 -45.7620 74.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
377 34.6870 -44.2500 74.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
378 1 2 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
379 1 6 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
380 2 3 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
381 3 4 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
382 4 7 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
383 5 4 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
384 6 5 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
385 7 12 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
386 7 8 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
387 8 9 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
388 9 10 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
389 11 10 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
390 12 11 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
391 13 15 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
392 13 1 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
393 15 14 1 6 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
394 16 15 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
395 17 16 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
396 18 16 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
397 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
398 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
399 6
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
400
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
401 > <REMARK>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
402 VINA RESULT: -5.2 5.053 7.668
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
403 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
404 5 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
405 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
406 1 A between atoms: C_1 and C_8
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
407 2 A between atoms: C_2 and C_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
408 3 A between atoms: C_8 and C_9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
409 4 A between atoms: C_8 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
410 5 A between atoms: C_10 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
411 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
412 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
413
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
414 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
415 F 4
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
416
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
417 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
418 -5.2
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
419
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
420 > <RMSD_LB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
421 5.053
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
422
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
423 > <RMSD_UB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
424 7.668
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
425
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
426 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
427 =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
428 OpenBabel09251908563D
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
429
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
430 18 19 0 0 1 0 0 0 0 0999 V2000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
431 31.1580 -44.4230 73.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
432 31.3580 -44.1070 74.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
433 32.6040 -44.3040 75.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
434 33.6760 -44.8190 74.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
435 33.4420 -45.1290 72.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
436 32.2040 -44.9360 72.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
437 35.0180 -45.0350 74.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
438 35.8310 -46.1100 74.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
439 37.0820 -46.2960 75.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
440 37.5520 -45.4140 76.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
441 36.7640 -44.3430 76.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
442 35.5130 -44.1540 75.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
443 29.9140 -44.2250 72.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
444 28.8130 -46.1110 71.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
445 28.8790 -45.1590 72.8340 C 0 0 2 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
446 27.5940 -44.3680 73.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
447 27.0710 -44.4300 74.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
448 27.1450 -43.7250 72.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
449 1 2 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
450 2 3 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
451 4 7 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
452 4 3 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
453 5 4 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
454 6 5 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
455 6 1 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
456 7 12 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
457 8 7 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
458 8 9 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
459 9 10 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
460 10 11 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
461 12 11 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
462 13 15 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
463 13 1 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
464 15 14 1 6 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
465 15 16 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
466 16 17 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
467 18 16 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
468 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
469 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
470 7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
471
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
472 > <REMARK>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
473 VINA RESULT: -5.0 3.732 7.265
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
474 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
475 5 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
476 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
477 1 A between atoms: C_1 and C_8
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
478 2 A between atoms: C_2 and C_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
479 3 A between atoms: C_8 and C_9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
480 4 A between atoms: C_8 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
481 5 A between atoms: C_10 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
482 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
483 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
484
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
485 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
486 F 4
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
487
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
488 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
489 -5.0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
490
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
491 > <RMSD_LB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
492 3.732
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
493
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
494 > <RMSD_UB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
495 7.265
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
496
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
497 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
498 =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
499 OpenBabel09251908563D
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
500
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
501 18 19 0 0 1 0 0 0 0 0999 V2000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
502 36.3160 -43.5770 76.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
503 36.7660 -42.2630 76.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
504 36.2580 -41.4430 77.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
505 35.2930 -41.9070 78.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
506 34.8590 -43.2340 77.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
507 35.3580 -44.0680 76.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
508 34.7410 -41.0300 79.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
509 33.3750 -41.0130 79.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
510 32.8740 -40.1950 80.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
511 33.7220 -39.3880 81.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
512 35.0790 -39.3890 80.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
513 35.5820 -40.2040 79.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
514 36.8280 -44.3780 75.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
515 37.8510 -44.0720 72.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
516 38.0660 -44.0170 74.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
517 39.1280 -44.9860 74.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
518 39.0420 -46.1790 74.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
519 40.0040 -44.5190 75.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
520 1 2 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
521 1 6 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
522 2 3 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
523 3 4 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
524 4 7 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
525 5 4 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
526 6 5 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
527 7 8 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
528 7 12 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
529 8 9 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
530 9 10 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
531 11 10 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
532 12 11 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
533 13 1 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
534 15 14 1 6 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
535 15 16 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
536 15 13 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
537 16 18 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
538 17 16 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
539 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
540 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
541 8
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
542
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
543 > <REMARK>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
544 VINA RESULT: -5.0 4.650 6.732
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
545 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
546 5 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
547 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
548 1 A between atoms: C_1 and C_8
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
549 2 A between atoms: C_2 and C_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
550 3 A between atoms: C_8 and C_9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
551 4 A between atoms: C_8 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
552 5 A between atoms: C_10 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
553 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
554 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
555
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
556 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
557 F 4
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
558
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
559 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
560 -5.0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
561
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
562 > <RMSD_LB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
563 4.650
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
564
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
565 > <RMSD_UB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
566 6.732
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
567
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
568 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
569 =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
570 OpenBabel09251908563D
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
571
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
572 18 19 0 0 1 0 0 0 0 0999 V2000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
573 34.6100 -44.4120 75.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
574 33.7490 -43.8540 76.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
575 32.3970 -43.7370 76.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
576 31.8700 -44.1680 75.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
577 32.7610 -44.7240 74.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
578 34.1160 -44.8510 74.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
579 30.4160 -44.0440 74.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
580 29.9370 -44.1560 73.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
581 28.5790 -44.0440 73.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
582 27.6730 -43.8270 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
583 28.1250 -43.7120 75.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
584 29.4820 -43.8230 75.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
585 35.9510 -44.5190 76.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
586 37.8190 -45.6060 75.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
587 36.8960 -44.4020 75.0310 C 0 0 2 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
588 37.6070 -43.0610 75.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
589 36.9690 -42.1260 75.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
590 38.7780 -42.9890 74.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
591 1 13 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
592 1 2 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
593 3 2 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
594 4 3 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
595 5 6 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
596 5 4 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
597 6 1 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
598 7 4 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
599 7 12 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
600 8 7 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
601 9 8 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
602 9 10 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
603 10 11 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
604 11 12 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
605 15 14 1 1 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
606 15 16 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
607 15 13 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
608 16 17 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
609 18 16 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
610 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
611 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
612 9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
613
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
614 > <REMARK>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
615 VINA RESULT: -4.9 1.456 2.281
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
616 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
617 5 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
618 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
619 1 A between atoms: C_1 and C_8
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
620 2 A between atoms: C_2 and C_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
621 3 A between atoms: C_8 and C_9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
622 4 A between atoms: C_8 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
623 5 A between atoms: C_10 and O_18
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
624 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
625 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
626
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
627 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
628 F 4
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
629
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
630 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
631 -4.9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
632
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
633 > <RMSD_LB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
634 1.456
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
635
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
636 > <RMSD_UB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
637 2.281
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
638
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
639 $$$$