Mercurial > repos > bgruening > xchem_transfs_scoring

annotate test-data/ligands.sdf @ 2:f6f9b47d02b6 draft default tip

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/transfs commit 9955c29ac23ce80b2fbfd4082845a7809c8f2121"
author bgruening
date Mon, 13 Apr 2020 10:54:08 -0400
parents de29b4f35536
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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diff changeset
1 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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2 rDOCK(R) 3D
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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3 libRbt.so/2013.1/901 2013/11/27
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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4 19 20 0 0 0 0 0 0 0 0999 V2000
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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5 28.6216 -44.1866 73.3638 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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6 30.1353 -44.0328 73.4362 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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7 30.7597 -45.2722 73.8147 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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8 32.1148 -45.2860 73.9853 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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9 32.8758 -44.2937 74.5886 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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10 34.2640 -44.4447 74.6917 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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11 34.9396 -43.4382 75.2691 F 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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12 34.9421 -45.5768 74.2048 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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13 34.1425 -46.5638 73.5990 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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14 32.7560 -46.4133 73.4768 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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15 36.4169 -45.7333 74.2945 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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16 37.3030 -44.7299 73.8615 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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17 38.6916 -44.8971 73.9261 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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18 39.2314 -46.0682 74.4460 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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19 38.3836 -47.0720 74.8981 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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20 36.9964 -46.9076 74.8159 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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21 30.6590 -43.6789 72.0407 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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22 31.1658 -44.4817 71.2685 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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23 30.5050 -42.3687 71.7235 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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24 1 2 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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25 2 3 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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26 2 17 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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27 3 4 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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28 4 5 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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29 4 10 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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30 5 6 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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31 6 7 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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32 6 8 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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33 8 9 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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34 8 11 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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35 9 10 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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36 11 12 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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37 11 16 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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38 12 13 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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39 13 14 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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40 14 15 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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41 15 16 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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42 17 18 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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43 17 19 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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44 M END
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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45 > <CHROM.1>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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46 -177.01127901,-99.92003744,40.28785274,-50.56487888,33.82101420,-44.94803558
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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47 73.75196667,2.86183962,-0.16145766,-0.25378100
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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48
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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49 > <Name>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
50 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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51
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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52 > <RI>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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53 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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54
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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55 > <Rbt.Current_Directory>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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56 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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57
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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58 > <Rbt.Executable>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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59 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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60
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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61 > <Rbt.Library>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
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62 libRbt.so (2013.1, Build901 2013/11/27)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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63
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
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64 > <Rbt.Parameter_File>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
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65 /rDock_2013.1/data/scripts/dock.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
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66
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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67 > <Rbt.Receptor>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
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68 docking.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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69
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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70 > <SCORE>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
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71 -6.92904
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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parents:
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72
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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73 > <SCORE.INTER>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
74 -6.0525
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
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75
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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76 > <SCORE.INTER.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
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77 1
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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parents:
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78
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
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79 > <SCORE.INTER.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
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80 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
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81
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
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82 > <SCORE.INTER.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
83 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
84
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
85 > <SCORE.INTER.ROT>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
86 4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
87
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
88 > <SCORE.INTER.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
89 -15.4525
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
90
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
91 > <SCORE.INTER.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
92 -0.318553
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
93
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
94 > <SCORE.INTRA>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
95 -0.876534
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
96
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
97 > <SCORE.INTRA.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
98 2.31595
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
99
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
100 > <SCORE.INTRA.DIHEDRAL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
101 4.86231
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
102
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
103 > <SCORE.INTRA.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
104 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
105
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
106 > <SCORE.INTRA.POLAR.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
107 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
108
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
109 > <SCORE.INTRA.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
110 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
111
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
112 > <SCORE.INTRA.REPUL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
113 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
114
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
115 > <SCORE.INTRA.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
116 -2.03451
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
117
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
118 > <SCORE.INTRA.VDW.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
119 0.564556
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
120
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
121 > <SCORE.INTRA.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
122 -0.0461334
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
123
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
124 > <SCORE.RESTR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
125 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
126
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
127 > <SCORE.RESTR.CAVITY>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
128 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
129
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
130 > <SCORE.RESTR.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
131 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
132
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
133 > <SCORE.SYSTEM>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
134 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
135
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
136 > <SCORE.SYSTEM.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
137 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
138
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
139 > <SCORE.SYSTEM.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
140 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
141
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
142 > <SCORE.SYSTEM.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
143 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
144
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
145 > <SCORE.heavy>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
146 19
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
147
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
148 > <SCORE.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
149 -0.364686
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
150
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
151 $$$$
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
152 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
153 rDOCK(R) 3D
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
154 libRbt.so/2013.1/901 2013/11/27
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
155 19 20 0 0 0 0 0 0 0 0999 V2000
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
156 28.7887 -43.9849 73.4350 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
157 30.3065 -43.8574 73.4561 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
158 30.9156 -45.0596 73.9590 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
159 32.2669 -45.0638 74.1571 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
160 32.9869 -44.1547 74.9208 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
161 34.3766 -44.2833 75.0323 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
162 35.0112 -43.3585 75.7706 F 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
163 35.0968 -45.3106 74.3963 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
164 34.3382 -46.2150 73.6302 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
165 32.9505 -46.0840 73.4996 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
166 36.5736 -45.4404 74.4959 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
167 37.4235 -44.3192 74.5083 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
168 38.8156 -44.4525 74.5763 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
169 39.3943 -45.7144 74.6543 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
170 38.5819 -46.8416 74.6613 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
171 37.1920 -46.7044 74.5761 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
172 30.8027 -43.6753 72.0182 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
173 31.0161 -42.5908 71.4928 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
174 30.9952 -44.8471 71.3619 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
175 1 2 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
176 2 3 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
177 2 17 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
178 3 4 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
179 4 5 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
180 4 10 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
181 5 6 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
182 6 7 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
183 6 8 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
184 8 9 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
185 8 11 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
186 9 10 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
187 11 12 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
188 11 16 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
189 12 13 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
190 13 14 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
191 14 15 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
192 15 16 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
193 17 18 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
194 17 19 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
195 M END
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
196 > <CHROM.1>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
197 -174.10824009,94.50209663,54.36816891,-37.46765750,33.97394463,-44.77747639
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
198 73.90621717,-3.11899718,0.31099324,-2.57631071
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
199
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
200 > <Name>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
201 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
202
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
203 > <RI>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
204 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
205
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
206 > <Rbt.Current_Directory>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
207 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
208
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
209 > <Rbt.Executable>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
210 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
211
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
212 > <Rbt.Library>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
213 libRbt.so (2013.1, Build901 2013/11/27)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
214
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
215 > <Rbt.Parameter_File>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
216 /rDock_2013.1/data/scripts/dock.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
217
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
218 > <Rbt.Receptor>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
219 docking.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
220
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
221 > <SCORE>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
222 -6.58301
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
223
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
224 > <SCORE.INTER>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
225 -5.95581
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
226
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
227 > <SCORE.INTER.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
228 1
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
229
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
230 > <SCORE.INTER.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
231 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
232
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
233 > <SCORE.INTER.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
234 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
235
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
236 > <SCORE.INTER.ROT>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
237 4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
238
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
239 > <SCORE.INTER.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
240 -15.3558
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
241
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
242 > <SCORE.INTER.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
243 -0.313463
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
244
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
245 > <SCORE.INTRA>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
246 -0.627208
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
247
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
248 > <SCORE.INTRA.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
249 2.50393
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
250
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
251 > <SCORE.INTRA.DIHEDRAL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
252 4.86231
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
253
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
254 > <SCORE.INTRA.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
255 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
256
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
257 > <SCORE.INTRA.POLAR.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
258 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
259
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
260 > <SCORE.INTRA.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
261 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
262
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
263 > <SCORE.INTRA.REPUL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
264 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
265
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
266 > <SCORE.INTRA.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
267 -1.87917
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
268
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
269 > <SCORE.INTRA.VDW.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
270 0.564556
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
271
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
272 > <SCORE.INTRA.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
273 -0.033011
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
274
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
275 > <SCORE.RESTR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
276 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
277
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
278 > <SCORE.RESTR.CAVITY>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
279 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
280
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
281 > <SCORE.RESTR.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
282 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
283
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
284 > <SCORE.SYSTEM>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
285 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
286
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
287 > <SCORE.SYSTEM.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
288 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
289
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
290 > <SCORE.SYSTEM.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
291 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
292
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
293 > <SCORE.SYSTEM.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
294 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
295
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
296 > <SCORE.heavy>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
297 19
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
298
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
299 > <SCORE.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
300 -0.346474
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
301
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
302 $$$$
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
303 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
304 rDOCK(R) 3D
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
305 libRbt.so/2013.1/901 2013/11/27
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
306 19 20 0 0 0 0 0 0 0 0999 V2000
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
307 28.0405 -44.9575 72.4733 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
308 29.3571 -44.5785 73.1391 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
309 30.3925 -45.5180 72.8010 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
310 31.6159 -45.3691 73.3897 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
311 31.9384 -44.4667 74.3944 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
312 33.2422 -44.4255 74.9032 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
313 33.4887 -43.5158 75.8596 F 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
314 34.2650 -45.2718 74.4382 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
315 33.9058 -46.1744 73.4200 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
316 32.6090 -46.2108 72.8939 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
317 35.6546 -45.2192 74.9613 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
318 36.1111 -44.1589 75.7657 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
319 37.4300 -44.1050 76.2325 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
320 38.3238 -45.1240 75.9223 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
321 37.8997 -46.1941 75.1439 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
322 36.5854 -46.2354 74.6654 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
323 29.8020 -43.2141 72.6031 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
324 30.5354 -43.0571 71.6360 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
325 29.2977 -42.1685 73.3054 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
326 1 2 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
327 2 3 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
328 2 17 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
329 3 4 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
330 4 5 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
331 4 10 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
332 5 6 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
333 6 7 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
334 6 8 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
335 8 9 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
336 8 11 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
337 9 10 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
338 11 12 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
339 11 16 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
340 12 13 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
341 13 14 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
342 14 15 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
343 15 16 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
344 17 18 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
345 17 19 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
346 M END
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
347 > <CHROM.1>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
348 -175.77249050,-91.74829576,6.64128786,-12.52815848,33.04894497,-44.66945860
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
349 74.07872956,-3.10967748,-0.38404953,0.48082194
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
350
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
351 > <Name>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
352 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
353
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
354 > <RI>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
355 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
356
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
357 > <Rbt.Current_Directory>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
358 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
359
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
360 > <Rbt.Executable>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
361 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
362
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
363 > <Rbt.Library>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
364 libRbt.so (2013.1, Build901 2013/11/27)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
365
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
366 > <Rbt.Parameter_File>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
367 /rDock_2013.1/data/scripts/dock.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
368
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
369 > <Rbt.Receptor>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
370 docking.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
371
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
372 > <SCORE>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
373 -6.42381
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
374
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
375 > <SCORE.INTER>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
376 -4.71674
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
377
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
378 > <SCORE.INTER.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
379 1
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
380
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
381 > <SCORE.INTER.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
382 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
383
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
384 > <SCORE.INTER.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
385 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
386
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
387 > <SCORE.INTER.ROT>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
388 4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
389
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
390 > <SCORE.INTER.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
391 -14.1167
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
392
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
393 > <SCORE.INTER.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
394 -0.248249
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
395
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
396 > <SCORE.INTRA>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
397 -1.70708
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
398
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
399 > <SCORE.INTRA.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
400 -2.25962
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
401
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
402 > <SCORE.INTRA.DIHEDRAL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
403 4.86231
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
404
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
405 > <SCORE.INTRA.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
406 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
407
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
408 > <SCORE.INTRA.POLAR.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
409 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
410
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
411 > <SCORE.INTRA.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
412 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
413
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
414 > <SCORE.INTRA.REPUL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
415 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
416
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
417 > <SCORE.INTRA.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
418 -0.577266
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
419
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
420 > <SCORE.INTRA.VDW.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
421 0.564556
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
422
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
423 > <SCORE.INTRA.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
424 -0.0898461
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
425
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
426 > <SCORE.RESTR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
427 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
428
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
429 > <SCORE.RESTR.CAVITY>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
430 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
431
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
432 > <SCORE.RESTR.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
433 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
434
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
435 > <SCORE.SYSTEM>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
436 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
437
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
438 > <SCORE.SYSTEM.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
439 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
440
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
441 > <SCORE.SYSTEM.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
442 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
443
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
444 > <SCORE.SYSTEM.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
445 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
446
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
447 > <SCORE.heavy>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
448 19
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
449
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
450 > <SCORE.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
451 -0.338095
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
452
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
453 $$$$
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
454 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
455 rDOCK(R) 3D
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
456 libRbt.so/2013.1/901 2013/11/27
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
457 19 20 0 0 0 0 0 0 0 0999 V2000
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
458 29.0981 -44.6564 72.9248 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
459 30.5636 -44.3269 73.1780 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
460 31.2431 -45.4412 73.7829 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
461 32.5689 -45.3036 74.0808 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
462 33.1357 -44.3011 74.8563 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
463 34.5184 -44.2864 75.0761 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
464 35.0010 -43.2776 75.8193 F 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
465 35.3820 -45.2585 74.5398 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
466 34.7766 -46.2605 73.7587 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
467 33.3972 -46.2731 73.5200 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
468 36.8521 -45.2368 74.7542 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
469 37.6777 -46.3143 74.3841 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
470 39.0587 -46.2954 74.6138 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
471 39.6543 -45.1859 75.2035 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
472 38.8693 -44.0980 75.5655 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
473 37.4871 -44.1282 75.3494 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
474 31.2469 -44.0668 71.8318 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
475 31.8207 -44.9223 71.1711 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
476 31.1554 -42.7768 71.4213 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
477 1 2 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
478 2 3 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
479 2 17 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
480 3 4 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
481 4 5 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
482 4 10 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
483 5 6 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
484 6 7 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
485 6 8 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
486 8 9 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
487 8 11 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
488 9 10 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
489 11 12 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
490 11 16 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
491 12 13 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
492 13 14 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
493 14 15 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
494 15 16 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
495 17 18 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
496 17 19 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
497 M END
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
498 > <CHROM.1>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
499 -179.69416828,-92.16496631,54.72913493,170.35118135,34.27026756,-44.80945713
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
500 73.95936662,3.00226334,0.31621452,-2.44914822
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
501
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
502 > <Name>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
503 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
504
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
505 > <RI>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
506 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
507
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
508 > <Rbt.Current_Directory>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
509 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
510
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
511 > <Rbt.Executable>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
512 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
513
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
514 > <Rbt.Library>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
515 libRbt.so (2013.1, Build901 2013/11/27)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
516
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
517 > <Rbt.Parameter_File>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
518 /rDock_2013.1/data/scripts/dock.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
519
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
520 > <Rbt.Receptor>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
521 docking.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
522
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
523 > <SCORE>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
524 -6.40816
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
525
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
526 > <SCORE.INTER>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
527 -5.57956
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
528
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
529 > <SCORE.INTER.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
530 1
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
531
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
532 > <SCORE.INTER.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
533 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
534
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
535 > <SCORE.INTER.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
536 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
537
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
538 > <SCORE.INTER.ROT>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
539 4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
540
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
541 > <SCORE.INTER.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
542 -14.9796
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
543
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
544 > <SCORE.INTER.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
545 -0.293661
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
546
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
547 > <SCORE.INTRA>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
548 -0.828596
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
549
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
550 > <SCORE.INTRA.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
551 0.718818
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
552
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
553 > <SCORE.INTRA.DIHEDRAL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
554 4.86231
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
555
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
556 > <SCORE.INTRA.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
557 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
558
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
559 > <SCORE.INTRA.POLAR.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
560 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
561
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
562 > <SCORE.INTRA.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
563 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
564
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
565 > <SCORE.INTRA.REPUL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
566 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
567
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
568 > <SCORE.INTRA.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
569 -1.188
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
570
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
571 > <SCORE.INTRA.VDW.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
572 0.564556
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
573
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
574 > <SCORE.INTRA.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
575 -0.0436103
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
576
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
577 > <SCORE.RESTR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
578 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
579
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
580 > <SCORE.RESTR.CAVITY>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
581 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
582
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
583 > <SCORE.RESTR.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
584 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
585
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
586 > <SCORE.SYSTEM>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
587 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
588
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
589 > <SCORE.SYSTEM.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
590 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
591
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
592 > <SCORE.SYSTEM.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
593 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
594
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
595 > <SCORE.SYSTEM.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
596 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
597
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
598 > <SCORE.heavy>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
599 19
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
600
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
601 > <SCORE.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
602 -0.337272
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
603
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
604 $$$$
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
605 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
606 rDOCK(R) 3D
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
607 libRbt.so/2013.1/901 2013/11/27
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
608 19 20 0 0 0 0 0 0 0 0999 V2000
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
609 29.0873 -45.1287 72.5368 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
610 30.5827 -44.8732 72.6733 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
611 31.1287 -45.6031 73.7861 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
612 32.4530 -45.4396 74.0773 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
613 33.0026 -44.4340 74.8613 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
614 34.3860 -44.3912 75.0725 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
615 34.8510 -43.3809 75.8248 F 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
616 35.2675 -45.3374 74.5189 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
617 34.6793 -46.3431 73.7297 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
618 33.2990 -46.3836 73.4995 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
619 36.7381 -45.2855 74.7243 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
620 37.3863 -44.1312 75.2008 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
621 38.7757 -44.0835 75.3665 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
622 39.5531 -45.1995 75.0779 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
623 38.9420 -46.3610 74.6215 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
624 37.5548 -46.3988 74.4412 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
625 31.2850 -45.3910 71.4141 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
626 31.2999 -46.5634 71.0636 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
627 31.9000 -44.4149 70.7000 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
628 1 2 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
629 2 3 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
630 2 17 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
631 3 4 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
632 4 5 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
633 4 10 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
634 5 6 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
635 6 7 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
636 6 8 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
637 8 9 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
638 8 11 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
639 9 10 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
640 11 12 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
641 11 16 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
642 12 13 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
643 13 14 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
644 14 15 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
645 15 16 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
646 17 18 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
647 17 19 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
648 M END
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
649 > <CHROM.1>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
650 -177.44411378,-62.99978458,85.20369975,-15.83836033,34.20264051,-45.18663180
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
651 73.81619119,2.82020601,0.20039949,-2.20979512
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
652
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
653 > <Name>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
654 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
655
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
656 > <RI>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
657 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
658
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
659 > <Rbt.Current_Directory>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
660 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
661
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
662 > <Rbt.Executable>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
663 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
664
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
665 > <Rbt.Library>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
666 libRbt.so (2013.1, Build901 2013/11/27)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
667
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
668 > <Rbt.Parameter_File>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
669 /rDock_2013.1/data/scripts/dock.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
670
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
671 > <Rbt.Receptor>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
672 docking.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
673
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
674 > <SCORE>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
675 -6.36755
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
676
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
677 > <SCORE.INTER>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
678 -6.20565
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
679
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
680 > <SCORE.INTER.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
681 1
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
682
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
683 > <SCORE.INTER.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
684 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
685
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
686 > <SCORE.INTER.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
687 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
688
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
689 > <SCORE.INTER.ROT>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
690 4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
691
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
692 > <SCORE.INTER.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
693 -15.6056
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
694
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
695 > <SCORE.INTER.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
696 -0.326613
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
697
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
698 > <SCORE.INTRA>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
699 -0.1619
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
700
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
701 > <SCORE.INTRA.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
702 2.51271
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
703
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
704 > <SCORE.INTRA.DIHEDRAL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
705 4.86231
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
706
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
707 > <SCORE.INTRA.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
708 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
709
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
710 > <SCORE.INTRA.POLAR.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
711 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
712
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
713 > <SCORE.INTRA.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
714 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
715
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
716 > <SCORE.INTRA.REPUL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
717 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
718
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
719 > <SCORE.INTRA.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
720 -1.41826
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
721
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
722 > <SCORE.INTRA.VDW.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
723 0.564556
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
724
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
725 > <SCORE.INTRA.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
726 -0.00852107
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
727
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
728 > <SCORE.RESTR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
729 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
730
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
731 > <SCORE.RESTR.CAVITY>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
732 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
733
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
734 > <SCORE.RESTR.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
735 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
736
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
737 > <SCORE.SYSTEM>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
738 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
739
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
740 > <SCORE.SYSTEM.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
741 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
742
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
743 > <SCORE.SYSTEM.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
744 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
745
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
746 > <SCORE.SYSTEM.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
747 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
748
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
749 > <SCORE.heavy>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
750 19
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
751
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
752 > <SCORE.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
753 -0.335134
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
754
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
755 $$$$
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
756 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
757 rDOCK(R) 3D
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
758 libRbt.so/2013.1/901 2013/11/27
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
759 19 20 0 0 0 0 0 0 0 0999 V2000
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
760 29.1137 -45.1415 72.4988 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
761 30.6070 -44.8812 72.6496 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
762 31.1496 -45.6287 73.7523 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
763 32.4657 -45.4472 74.0691 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
764 32.9852 -44.4390 74.8700 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
765 34.3637 -44.3768 75.1071 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
766 34.7993 -43.3649 75.8748 F 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
767 35.2696 -45.3055 74.5635 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
768 34.7115 -46.3144 73.7566 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
769 33.3365 -46.3742 73.5006 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
770 36.7352 -45.2328 74.7964 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
771 37.3319 -44.1544 75.4751 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
772 38.7169 -44.0821 75.6671 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
773 39.5416 -45.0999 75.2011 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
774 38.9820 -46.1874 74.5415 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
775 37.5990 -46.2474 74.3369 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
776 31.3198 -45.3724 71.3856 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
777 31.3645 -46.5418 71.0275 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
778 31.9076 -44.3760 70.6766 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
779 1 2 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
780 2 3 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
781 2 17 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
782 3 4 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
783 4 5 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
784 4 10 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
785 5 6 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
786 6 7 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
787 6 8 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
788 8 9 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
789 8 11 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
790 9 10 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
791 11 12 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
792 11 16 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
793 12 13 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
794 13 14 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
795 14 15 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
796 15 16 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
797 17 18 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
798 17 19 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
799 M END
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
800 > <CHROM.1>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
801 -176.36359603,-64.47013780,84.11144681,-6.13868426,34.20908624,-45.15746767
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
802 73.84365290,2.79182088,0.19071369,-2.16983491
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
803
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
804 > <Name>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
805 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
806
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
807 > <RI>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
808 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
809
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
810 > <Rbt.Current_Directory>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
811 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
812
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
813 > <Rbt.Executable>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
814 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
815
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
816 > <Rbt.Library>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
817 libRbt.so (2013.1, Build901 2013/11/27)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
818
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
819 > <Rbt.Parameter_File>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
820 /rDock_2013.1/data/scripts/dock.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
821
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
822 > <Rbt.Receptor>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
823 docking.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
824
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
825 > <SCORE>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
826 -6.33499
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
827
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
828 > <SCORE.INTER>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
829 -6.16623
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
830
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
831 > <SCORE.INTER.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
832 1
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
833
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
834 > <SCORE.INTER.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
835 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
836
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
837 > <SCORE.INTER.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
838 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
839
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
840 > <SCORE.INTER.ROT>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
841 4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
842
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
843 > <SCORE.INTER.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
844 -15.5662
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
845
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
846 > <SCORE.INTER.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
847 -0.324539
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
848
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
849 > <SCORE.INTRA>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
850 -0.168756
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
851
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
852 > <SCORE.INTRA.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
853 2.21932
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
854
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
855 > <SCORE.INTRA.DIHEDRAL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
856 4.86231
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
857
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
858 > <SCORE.INTRA.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
859 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
860
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
861 > <SCORE.INTRA.POLAR.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
862 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
863
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
864 > <SCORE.INTRA.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
865 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
866
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
867 > <SCORE.INTRA.REPUL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
868 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
869
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
870 > <SCORE.INTRA.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
871 -1.27842
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
872
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
873 > <SCORE.INTRA.VDW.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
874 0.564556
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
875
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
876 > <SCORE.INTRA.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
877 -0.0088819
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
878
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
879 > <SCORE.RESTR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
880 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
881
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
882 > <SCORE.RESTR.CAVITY>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
883 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
884
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
885 > <SCORE.RESTR.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
886 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
887
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
888 > <SCORE.SYSTEM>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
889 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
890
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
891 > <SCORE.SYSTEM.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
892 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
893
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
894 > <SCORE.SYSTEM.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
895 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
896
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
897 > <SCORE.SYSTEM.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
898 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
899
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
900 > <SCORE.heavy>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
901 19
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
902
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
903 > <SCORE.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
904 -0.333421
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
905
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
906 $$$$
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
907 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
908 rDOCK(R) 3D
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
909 libRbt.so/2013.1/901 2013/11/27
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
910 19 20 0 0 0 0 0 0 0 0999 V2000
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
911 29.9260 -43.7931 75.8282 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
912 30.0106 -43.7788 74.3073 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
913 30.6798 -44.9550 73.8195 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
914 32.0315 -45.0465 73.9923 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
915 32.8337 -44.1444 74.6782 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
916 34.2126 -44.3683 74.7725 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
917 34.9304 -43.4459 75.4336 F 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
918 34.8407 -45.4868 74.1953 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
919 34.0002 -46.3816 73.5073 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
920 32.6231 -46.1566 73.3938 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
921 36.3059 -45.7192 74.2761 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
922 36.8473 -46.8920 74.8337 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
923 38.2300 -47.0907 74.9290 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
924 39.1097 -46.1267 74.4492 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
925 38.6071 -44.9643 73.8773 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
926 37.2246 -44.7624 73.7993 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
927 28.5890 -43.8071 73.7373 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
928 27.9045 -44.8167 73.6368 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
929 28.1398 -42.5873 73.3484 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
930 1 2 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
931 2 3 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
932 2 17 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
933 3 4 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
934 4 5 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
935 4 10 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
936 5 6 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
937 6 7 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
938 6 8 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
939 8 9 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
940 8 11 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
941 9 10 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
942 11 12 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
943 11 16 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
944 12 13 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
945 13 14 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
946 14 15 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
947 15 16 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
948 17 18 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
949 17 19 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
950 M END
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
951 > <CHROM.1>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
952 -73.02220307,-79.87983236,4.44837660,122.63179185,33.38014537,-44.89265281
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
953 74.27155283,-2.95779392,0.12629607,-2.77211043
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
954
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
955 > <Name>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
956 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
957
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
958 > <RI>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
959 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
960
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
961 > <Rbt.Current_Directory>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
962 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
963
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
964 > <Rbt.Executable>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
965 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
966
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
967 > <Rbt.Library>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
968 libRbt.so (2013.1, Build901 2013/11/27)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
969
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
970 > <Rbt.Parameter_File>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
971 /rDock_2013.1/data/scripts/dock.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
972
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
973 > <Rbt.Receptor>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
974 docking.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
975
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
976 > <SCORE>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
977 -6.31703
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
978
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
979 > <SCORE.INTER>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
980 -6.35249
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
981
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
982 > <SCORE.INTER.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
983 1
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
984
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
985 > <SCORE.INTER.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
986 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
987
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
988 > <SCORE.INTER.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
989 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
990
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
991 > <SCORE.INTER.ROT>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
992 4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
993
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
994 > <SCORE.INTER.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
995 -15.7525
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
996
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
997 > <SCORE.INTER.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
998 -0.334341
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
999
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1000 > <SCORE.INTRA>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1001 0.0354522
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1002
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1003 > <SCORE.INTRA.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1004 1.60751
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1005
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1006 > <SCORE.INTRA.DIHEDRAL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1007 4.86231
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1008
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1009 > <SCORE.INTRA.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1010 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1011
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1012 > <SCORE.INTRA.POLAR.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1013 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1014
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1015 > <SCORE.INTRA.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1016 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1017
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1018 > <SCORE.INTRA.REPUL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1019 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1020
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1021 > <SCORE.INTRA.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1022 -0.768302
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1023
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1024 > <SCORE.INTRA.VDW.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1025 0.564556
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1026
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1027 > <SCORE.INTRA.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1028 0.0018659
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1029
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1030 > <SCORE.RESTR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1031 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1032
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1033 > <SCORE.RESTR.CAVITY>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1034 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1035
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1036 > <SCORE.RESTR.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1037 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1038
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1039 > <SCORE.SYSTEM>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1040 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1041
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1042 > <SCORE.SYSTEM.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1043 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1044
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1045 > <SCORE.SYSTEM.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1046 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1047
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1048 > <SCORE.SYSTEM.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1049 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1050
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1051 > <SCORE.heavy>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1052 19
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1053
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1054 > <SCORE.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1055 -0.332475
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1056
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1057 $$$$
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1058 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1059 rDOCK(R) 3D
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1060 libRbt.so/2013.1/901 2013/11/27
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1061 19 20 0 0 0 0 0 0 0 0999 V2000
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1062 28.0827 -45.0397 72.3707 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1063 29.4175 -44.6228 72.9747 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1064 30.4074 -45.6501 72.7907 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1065 31.6315 -45.4776 73.3715 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1066 31.9526 -44.5425 74.3463 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1067 33.2573 -44.4800 74.8504 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1068 33.5023 -43.5394 75.7768 F 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1069 34.2825 -45.3366 74.4101 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1070 33.9248 -46.2725 73.4219 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1071 32.6269 -46.3307 72.9003 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1072 35.6731 -45.2618 74.9279 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1073 36.6363 -46.2427 74.6285 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1074 37.9370 -46.1772 75.1424 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1075 38.3150 -45.1145 75.9555 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1076 37.3923 -44.1200 76.2565 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1077 36.0885 -44.1984 75.7546 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1078 29.9231 -43.3803 72.2348 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1079 30.6621 -43.4093 71.2598 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1080 29.4669 -42.2162 72.7620 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1081 1 2 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1082 2 3 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1083 2 17 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1084 3 4 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1085 4 5 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1086 4 10 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1087 5 6 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1088 6 7 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1089 6 8 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1090 8 9 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1091 8 11 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1092 9 10 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1093 11 12 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1094 11 16 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1095 12 13 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1096 13 14 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1097 14 15 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1098 15 16 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1099 17 18 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1100 17 19 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1101 M END
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1102 > <CHROM.1>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1103 -174.76410836,-91.91446554,13.80147058,170.47342108,33.08681397,-44.74777983
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1104 73.97625075,-3.09476716,-0.40905355,0.44566910
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1105
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1106 > <Name>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1107 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1108
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1109 > <RI>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1110 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1111
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1112 > <Rbt.Current_Directory>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1113 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1114
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1115 > <Rbt.Executable>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1116 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1117
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1118 > <Rbt.Library>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1119 libRbt.so (2013.1, Build901 2013/11/27)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1120
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1121 > <Rbt.Parameter_File>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1122 /rDock_2013.1/data/scripts/dock.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1123
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1124 > <Rbt.Receptor>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1125 docking.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1126
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1127 > <SCORE>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1128 -6.3015
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1129
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1130 > <SCORE.INTER>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1131 -4.6646
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1132
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1133 > <SCORE.INTER.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1134 1
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1135
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1136 > <SCORE.INTER.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1137 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1138
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1139 > <SCORE.INTER.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1140 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1141
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1142 > <SCORE.INTER.ROT>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1143 4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1144
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1145 > <SCORE.INTER.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1146 -14.0646
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1147
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1148 > <SCORE.INTER.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1149 -0.245505
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1150
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1151 > <SCORE.INTRA>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1152 -1.63691
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1153
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1154 > <SCORE.INTRA.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1155 -2.09319
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1156
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1157 > <SCORE.INTRA.DIHEDRAL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1158 4.86231
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1159
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1160 > <SCORE.INTRA.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1161 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1162
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1163 > <SCORE.INTRA.POLAR.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1164 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1165
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1166 > <SCORE.INTRA.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1167 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1168
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1169 > <SCORE.INTRA.REPUL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1170 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1171
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1172 > <SCORE.INTRA.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1173 -0.590312
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1174
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1175 > <SCORE.INTRA.VDW.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1176 0.564556
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1177
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1178 > <SCORE.INTRA.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1179 -0.0861531
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1180
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1181 > <SCORE.RESTR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1182 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1183
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1184 > <SCORE.RESTR.CAVITY>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1185 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1186
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1187 > <SCORE.RESTR.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1188 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1189
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1190 > <SCORE.SYSTEM>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1191 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1192
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1193 > <SCORE.SYSTEM.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1194 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1195
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1196 > <SCORE.SYSTEM.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1197 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1198
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1199 > <SCORE.SYSTEM.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1200 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1201
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1202 > <SCORE.heavy>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1203 19
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1204
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1205 > <SCORE.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1206 -0.331658
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1207
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1208 $$$$
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1209 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1210 rDOCK(R) 3D
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1211 libRbt.so/2013.1/901 2013/11/27
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1212 19 20 0 0 0 0 0 0 0 0999 V2000
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1213 38.8472 -45.7992 74.7120 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1214 37.4886 -45.5884 74.0563 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1215 36.4557 -45.4517 75.0480 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1216 35.1612 -45.3584 74.6224 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1217 34.2764 -44.3269 74.9070 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1218 32.9717 -44.3671 74.4006 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1219 32.1640 -43.3465 74.7310 F 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1220 32.5013 -45.4231 73.5992 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1221 33.4221 -46.4525 73.3294 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1222 34.7233 -46.4285 73.8455 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1223 31.1121 -45.4800 73.0752 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1224 30.1041 -44.6117 73.5330 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1225 28.7916 -44.6901 73.0520 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1226 28.4571 -45.6290 72.0825 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1227 29.4334 -46.4903 71.5969 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1228 30.7400 -46.4197 72.0928 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1229 37.5240 -44.2759 73.2670 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1230 37.3114 -43.1723 73.7511 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1231 37.8233 -44.4443 71.9543 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1232 1 2 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1233 2 3 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1234 2 17 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1235 3 4 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1236 4 5 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1237 4 10 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1238 5 6 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1239 6 7 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1240 6 8 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1241 8 9 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1242 8 11 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1243 9 10 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1244 11 12 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1245 11 16 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1246 12 13 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1247 13 14 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1248 14 15 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1249 15 16 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1250 17 18 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1251 17 19 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1252 M END
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1253 > <CHROM.1>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1254 -175.08171974,-84.77811812,-123.30231590,-11.53940358,33.77243389,-45.08461960
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1255 73.59309678,-0.14785340,0.07295472,-2.45024801
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1256
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1257 > <Name>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1258 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1259
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1260 > <RI>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1261 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1262
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1263 > <Rbt.Current_Directory>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1264 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1265
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1266 > <Rbt.Executable>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1267 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1268
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1269 > <Rbt.Library>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1270 libRbt.so (2013.1, Build901 2013/11/27)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1271
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1272 > <Rbt.Parameter_File>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1273 /rDock_2013.1/data/scripts/dock.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1274
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1275 > <Rbt.Receptor>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1276 docking.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1277
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1278 > <SCORE>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1279 -6.29997
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1280
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1281 > <SCORE.INTER>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1282 -5.91247
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1283
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1284 > <SCORE.INTER.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1285 1
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1286
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1287 > <SCORE.INTER.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1288 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1289
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1290 > <SCORE.INTER.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1291 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1292
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1293 > <SCORE.INTER.ROT>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1294 4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1295
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1296 > <SCORE.INTER.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1297 -15.3125
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1298
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1299 > <SCORE.INTER.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1300 -0.311182
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1301
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1302 > <SCORE.INTRA>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1303 -0.387505
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1304
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1305 > <SCORE.INTRA.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1306 1.04805
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1307
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1308 > <SCORE.INTRA.DIHEDRAL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1309 4.86231
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1310
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1311 > <SCORE.INTRA.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1312 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1313
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1314 > <SCORE.INTRA.POLAR.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1315 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1316
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1317 > <SCORE.INTRA.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1318 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1319
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1320 > <SCORE.INTRA.REPUL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1321 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1322
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1323 > <SCORE.INTRA.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1324 -0.911532
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1325
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1326 > <SCORE.INTRA.VDW.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1327 0.564556
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1328
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1329 > <SCORE.INTRA.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1330 -0.020395
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1331
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1332 > <SCORE.RESTR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1333 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1334
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1335 > <SCORE.RESTR.CAVITY>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1336 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1337
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1338 > <SCORE.RESTR.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1339 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1340
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1341 > <SCORE.SYSTEM>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1342 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1343
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1344 > <SCORE.SYSTEM.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1345 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1346
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1347 > <SCORE.SYSTEM.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1348 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1349
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1350 > <SCORE.SYSTEM.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1351 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1352
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1353 > <SCORE.heavy>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1354 19
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1355
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1356 > <SCORE.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1357 -0.331577
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1358
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1359 $$$$
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1360 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1361 rDOCK(R) 3D
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1362 libRbt.so/2013.1/901 2013/11/27
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1363 19 20 0 0 0 0 0 0 0 0999 V2000
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1364 28.1301 -46.9340 70.0718 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1365 28.9931 -46.5530 71.2679 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1366 30.2845 -46.0850 70.8408 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1367 31.2330 -45.8494 71.7948 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1368 31.2492 -46.3704 73.0818 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1369 32.2909 -46.0377 73.9562 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1370 32.2332 -46.5616 75.1912 F 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1371 33.3464 -45.1837 73.5884 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1372 33.3007 -44.6726 72.2780 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1373 32.2541 -44.9867 71.4028 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1374 34.4439 -44.8123 74.5185 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1375 34.2182 -44.5848 75.8885 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1376 35.2544 -44.2099 76.7522 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1377 36.5513 -44.0721 76.2701 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1378 36.8109 -44.3061 74.9252 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1379 35.7693 -44.6642 74.0622 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1380 28.3209 -45.3915 72.0067 C 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1381 27.7039 -45.5051 73.0574 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1382 28.4756 -44.1955 71.3848 O 0 0 0 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1383 1 2 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1384 2 3 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1385 2 17 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1386 3 4 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1387 4 5 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1388 4 10 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1389 5 6 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1390 6 7 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1391 6 8 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1392 8 9 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1393 8 11 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1394 9 10 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1395 11 12 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1396 11 16 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1397 12 13 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1398 13 14 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1399 14 15 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1400 15 16 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1401 17 18 2 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1402 17 19 1 0 0 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1403 M END
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1404 > <CHROM.1>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1405 -172.56786008,103.66611308,20.57483725,-37.44652631,32.01085503,-45.35131371
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1406 73.24978757,-2.61232414,0.19661218,1.57826506
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1407
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1408 > <Name>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1409 MolPort-002-851-943
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1410
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1411 > <RI>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1412 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1413
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1414 > <Rbt.Current_Directory>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1415 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1416
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1417 > <Rbt.Executable>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1418 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1419
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1420 > <Rbt.Library>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1421 libRbt.so (2013.1, Build901 2013/11/27)
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1422
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1423 > <Rbt.Parameter_File>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1424 /rDock_2013.1/data/scripts/dock.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1425
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1426 > <Rbt.Receptor>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1427 docking.prm
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1428
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1429 > <SCORE>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1430 -6.14591
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1431
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1432 > <SCORE.INTER>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1433 -4.70666
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1434
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1435 > <SCORE.INTER.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1436 1
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1437
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1438 > <SCORE.INTER.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1439 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1440
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1441 > <SCORE.INTER.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1442 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1443
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1444 > <SCORE.INTER.ROT>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1445 4
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1446
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1447 > <SCORE.INTER.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1448 -14.1067
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1449
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1450 > <SCORE.INTER.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1451 -0.247719
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1452
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1453 > <SCORE.INTRA>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1454 -1.43925
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1455
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1456 > <SCORE.INTRA.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1457 0.01514
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1458
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1459 > <SCORE.INTRA.DIHEDRAL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1460 4.86231
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1461
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1462 > <SCORE.INTRA.POLAR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1463 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1464
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1465 > <SCORE.INTRA.POLAR.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1466 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1467
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1468 > <SCORE.INTRA.REPUL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1469 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1470
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1471 > <SCORE.INTRA.REPUL.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1472 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1473
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1474 > <SCORE.INTRA.VDW>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1475 -1.44682
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1476
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1477 > <SCORE.INTRA.VDW.0>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1478 0.564556
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1479
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1480 > <SCORE.INTRA.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1481 -0.0757498
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1482
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1483 > <SCORE.RESTR>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1484 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1485
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1486 > <SCORE.RESTR.CAVITY>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1487 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1488
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1489 > <SCORE.RESTR.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1490 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1491
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1492 > <SCORE.SYSTEM>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1493 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1494
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1495 > <SCORE.SYSTEM.CONST>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1496 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1497
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1498 > <SCORE.SYSTEM.DIHEDRAL>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1499 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1500
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1501 > <SCORE.SYSTEM.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1502 0
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1503
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1504 > <SCORE.heavy>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1505 19
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1506
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1507 > <SCORE.norm>
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1508 -0.323469
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1509
de29b4f35536 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
bgruening
parents:
diff changeset
1510 $$$$