Mercurial > repos > bgruening > autodock_vina

annotate test-data/ligand2_docked.sdf @ 8:7a871df65202 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:13:41 -0400
parents 7b2f205b3f68
children 90ea16534012
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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1 =
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
2 OpenBabel07272015563D
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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4 16 16 0 0 0 0 0 0 0 0999 V2000
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
5 30.6630 -43.6920 75.9580 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
6 34.9860 -42.7620 78.3530 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
7 32.1620 -43.8570 76.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
8 32.8840 -43.2860 77.0850 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
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9 34.2670 -43.4120 77.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
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10 34.9330 -44.1500 76.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
11 34.2380 -44.7360 75.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
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12 32.8570 -44.5700 75.0810 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
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13 34.9310 -45.5200 74.0510 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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14 37.2490 -43.5480 75.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
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15 36.3550 -44.3030 76.2650 N 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
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16 37.0120 -42.4630 75.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
17 36.7080 -45.0190 76.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
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18 38.6290 -44.1290 75.4640 C 0 0 0 0 0 2 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
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19 38.5260 -46.2360 74.4260 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
20 38.8100 -44.8480 74.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
21 1 3 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
22 3 4 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
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23 4 5 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
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24 5 2 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
25 6 11 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
26 6 5 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
27 7 6 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
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28 8 7 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
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29 8 3 2 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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30 9 7 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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31 10 11 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
32 11 13 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
33 12 10 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
34 14 10 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
35 16 15 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
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36 16 14 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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37 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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38 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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39 1
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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40
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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41 > <REMARK>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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42 VINA RESULT: -4.9 0.000 0.000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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43 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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diff changeset
44 7 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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45 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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46 1 A between atoms: C_1 and C_5
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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47 2 A between atoms: C_2 and C_12
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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48 3 A between atoms: C_2 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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49 4 A between atoms: C_3 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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50 5 A between atoms: C_4 and C_7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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51 6 A between atoms: C_8 and N_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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52 7 A between atoms: C_9 and C_11
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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53 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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54 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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55
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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56 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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57 F 3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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58
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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59 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
60 -4.9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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61
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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62 > <RMSD_LB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
63 0.000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
64
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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65 > <RMSD_UB>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
66 0.000
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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67
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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68 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
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69 =
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
70 OpenBabel07272015563D
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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71
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
72 16 16 0 0 0 0 0 0 0 0999 V2000
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
73 30.6380 -43.6200 76.0040 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
74 34.8470 -45.5590 74.0520 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
75 32.1370 -43.7980 76.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
76 32.8070 -44.5440 75.1040 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
77 34.1860 -44.7340 75.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
78 34.9040 -44.1390 76.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
79 34.2610 -43.3840 77.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
80 32.8790 -43.2340 77.0900 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
81 35.0070 -42.7480 78.3160 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
82 37.2350 -43.5470 75.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
83 36.3240 -44.3110 76.2590 N 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
84 37.0170 -42.4440 75.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
85 36.6610 -45.0490 76.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
86 38.6100 -44.1400 75.4930 C 0 0 0 0 0 2 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
87 38.5170 -46.2330 74.4250 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
88 38.7920 -44.8410 74.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
89 1 3 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
90 2 5 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
91 3 8 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
92 4 5 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
93 4 3 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
94 5 6 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
95 6 11 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
96 6 7 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
97 7 9 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
98 8 7 2 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
99 10 11 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
100 11 13 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
101 12 10 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
102 14 10 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
103 16 15 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
104 16 14 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
105 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
106 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
107 2
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
108
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
109 > <REMARK>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
110 VINA RESULT: -4.9 0.054 2.245
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
111 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
112 7 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
113 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
114 1 A between atoms: C_1 and C_5
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
115 2 A between atoms: C_2 and C_12
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
116 3 A between atoms: C_2 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
117 4 A between atoms: C_3 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
118 5 A between atoms: C_4 and C_7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
119 6 A between atoms: C_8 and N_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
120 7 A between atoms: C_9 and C_11
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
121 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
122 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
123
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
124 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
125 F 3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
126
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
127 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
128 -4.9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
129
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
130 > <RMSD_LB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
131 0.054
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
132
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
133 > <RMSD_UB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
134 2.245
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
135
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
136 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
137 =
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
138 OpenBabel07272015563D
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
139
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
140 16 16 0 0 0 0 0 0 0 0999 V2000
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
141 38.0230 -46.2220 74.8450 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
142 33.2980 -45.4940 73.2830 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
143 36.6490 -45.6390 75.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
144 35.6310 -45.8040 74.1540 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
145 34.3560 -45.2750 74.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
146 34.1160 -44.5520 75.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
147 35.1210 -44.3600 76.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
148 36.3760 -44.9120 76.2320 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
149 34.8910 -43.5790 77.7450 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
150 31.7380 -44.6630 76.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
151 32.8230 -43.9830 75.7530 N 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
152 31.7530 -45.7780 76.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
153 32.7190 -43.0170 75.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
154 30.4130 -43.9890 75.9400 C 0 0 0 0 0 2 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
155 29.7710 -44.0660 73.6790 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
156 30.3520 -43.2890 74.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
157 1 3 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
158 2 5 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
159 3 8 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
160 4 5 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
161 4 3 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
162 5 6 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
163 6 11 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
164 6 7 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
165 7 9 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
166 8 7 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
167 10 12 2 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
168 11 10 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
169 13 11 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
170 14 10 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
171 15 16 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
172 16 14 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
173 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
174 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
175 3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
176
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
177 > <REMARK>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
178 VINA RESULT: -4.9 2.926 5.781
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
179 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
180 7 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
181 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
182 1 A between atoms: C_1 and C_5
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
183 2 A between atoms: C_2 and C_12
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
184 3 A between atoms: C_2 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
185 4 A between atoms: C_3 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
186 5 A between atoms: C_4 and C_7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
187 6 A between atoms: C_8 and N_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
188 7 A between atoms: C_9 and C_11
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
189 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
190 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
191
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
192 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
193 F 3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
194
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
195 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
196 -4.9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
197
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
198 > <RMSD_LB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
199 2.926
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
200
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
201 > <RMSD_UB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
202 5.781
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
203
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
204 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
205 =
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
206 OpenBabel07272015563D
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
207
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
208 16 16 0 0 0 0 0 0 0 0999 V2000
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
209 38.0050 -46.2210 74.8190 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
210 34.8850 -43.6110 77.7760 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
211 36.6360 -45.6310 75.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
212 36.3620 -44.9220 76.2270 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
213 35.1100 -44.3700 76.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
214 34.1040 -44.5530 75.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
215 34.3420 -45.2690 74.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
216 35.6140 -45.7970 74.1430 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
217 33.2760 -45.4880 73.3030 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
218 31.7240 -44.7130 76.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
219 32.7980 -44.0100 75.7520 N 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
220 31.7600 -45.8260 76.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
221 32.6750 -43.0460 75.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
222 30.3870 -44.0650 75.9250 C 0 0 0 0 0 2 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
223 29.8160 -44.0300 73.6440 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
224 30.3450 -43.2990 74.7470 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
225 1 3 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
226 3 4 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
227 4 5 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
228 5 2 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
229 6 11 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
230 6 5 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
231 7 6 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
232 8 7 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
233 8 3 2 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
234 9 7 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
235 10 12 2 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
236 11 10 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
237 13 11 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
238 14 10 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
239 15 16 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
240 16 14 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
241 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
242 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
243 4
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
244
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
245 > <REMARK>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
246 VINA RESULT: -4.8 2.936 5.356
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
247 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
248 7 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
249 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
250 1 A between atoms: C_1 and C_5
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
251 2 A between atoms: C_2 and C_12
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
252 3 A between atoms: C_2 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
253 4 A between atoms: C_3 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
254 5 A between atoms: C_4 and C_7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
255 6 A between atoms: C_8 and N_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
256 7 A between atoms: C_9 and C_11
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
257 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
258 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
259
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
260 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
261 F 3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
262
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
263 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
264 -4.8
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
265
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
266 > <RMSD_LB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
267 2.936
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
268
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
269 > <RMSD_UB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
270 5.356
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
271
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
272 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
273 =
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
274 OpenBabel07272015563D
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
275
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
276 16 16 0 0 0 0 0 0 0 0999 V2000
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
277 33.2290 -45.8600 73.2900 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
278 35.8690 -43.7300 77.0020 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
279 33.2580 -45.0660 74.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
280 34.4600 -44.7550 75.1960 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
281 34.5240 -44.0310 76.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
282 33.3120 -43.6120 76.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
283 32.0760 -43.9130 76.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
284 32.0820 -44.6420 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
285 30.7650 -43.4850 76.9630 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
286 33.4340 -41.5330 78.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
287 33.3240 -42.8700 78.1810 N 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
288 33.2510 -40.7400 77.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
289 33.2460 -43.3800 79.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
290 33.8510 -41.0030 79.6230 C 0 0 0 0 0 2 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
291 35.8650 -39.8690 80.0590 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
292 34.5380 -39.7800 79.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
293 1 3 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
294 3 8 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
295 3 4 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
296 4 5 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
297 5 6 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
298 5 2 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
299 6 11 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
300 7 6 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
301 7 9 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
302 8 7 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
303 10 14 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
304 11 10 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
305 11 13 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
306 12 10 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
307 16 14 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
308 16 15 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
309 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
310 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
311 5
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
312
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
313 > <REMARK>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
314 VINA RESULT: -4.4 3.022 4.768
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
315 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
316 7 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
317 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
318 1 A between atoms: C_1 and C_5
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
319 2 A between atoms: C_2 and C_12
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
320 3 A between atoms: C_2 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
321 4 A between atoms: C_3 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
322 5 A between atoms: C_4 and C_7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
323 6 A between atoms: C_8 and N_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
324 7 A between atoms: C_9 and C_11
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
325 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
326 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
327
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
328 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
329 F 3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
330
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
331 > <SCORE>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
332 -4.4
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
333
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
334 > <RMSD_LB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
335 3.022
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
336
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
337 > <RMSD_UB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
338 4.768
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
339
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
340 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
341 =
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
342 OpenBabel07272015563D
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
343
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
344 16 16 0 0 0 0 0 0 0 0999 V2000
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
345 34.1020 -42.8360 78.0350 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
346 30.2120 -43.8830 75.0250 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
347 33.5570 -43.5290 76.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
348 32.2170 -43.4180 76.4600 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
349 31.6800 -44.0490 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
350 32.5460 -44.8210 74.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
351 33.9050 -44.9610 74.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
352 34.3790 -44.3080 76.0060 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
353 34.8500 -45.7930 74.0470 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
354 31.9210 -44.9500 72.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
355 32.0410 -45.4940 73.3910 N 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
356 32.4780 -43.9270 71.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
357 31.7570 -46.4300 73.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
358 30.9930 -45.6600 71.2190 C 0 0 0 0 0 2 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
359 28.7910 -46.1550 71.8790 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
360 30.1510 -46.5830 71.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
361 2 5 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
362 3 1 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
363 4 3 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
364 5 4 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
365 6 7 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
366 6 5 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
367 7 8 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
368 8 3 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
369 9 7 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
370 10 11 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
371 11 13 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
372 11 6 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
373 12 10 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
374 14 16 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
375 14 10 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
376 16 15 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
377 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
378 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
379 6
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
380
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
381 > <REMARK>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
382 VINA RESULT: -4.4 3.619 5.454
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
383 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
384 7 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
385 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
386 1 A between atoms: C_1 and C_5
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
387 2 A between atoms: C_2 and C_12
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
388 3 A between atoms: C_2 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
389 4 A between atoms: C_3 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
390 5 A between atoms: C_4 and C_7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
391 6 A between atoms: C_8 and N_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
392 7 A between atoms: C_9 and C_11
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
393 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
394 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
395
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
396 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
397 F 3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
398
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
399 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
400 -4.4
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
401
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
402 > <RMSD_LB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
403 3.619
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
404
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
405 > <RMSD_UB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
406 5.454
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
407
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
408 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
409 =
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
410 OpenBabel07272015563D
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
411
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
412 16 16 0 0 0 0 0 0 0 0999 V2000
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
413 37.6660 -45.0510 74.2760 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
414 34.2170 -43.3860 77.5340 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
415 36.2250 -44.9910 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
416 35.8580 -44.2660 75.8520 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
417 34.5410 -44.1940 76.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
418 33.5660 -44.8900 75.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
419 33.8990 -45.6390 74.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
420 35.2350 -45.6720 74.0350 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
421 32.8740 -46.4020 73.6340 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
422 31.2640 -44.0020 75.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
423 32.1980 -44.8530 75.9900 N 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
424 31.3560 -43.3450 74.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
425 31.9190 -45.5020 76.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
426 30.0390 -43.8400 76.3840 C 0 0 0 0 0 2 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
427 30.6240 -41.9060 77.5880 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
428 30.3200 -43.2980 77.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
429 1 3 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
430 3 4 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
431 4 5 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
432 5 2 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
433 6 11 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
434 6 5 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
435 7 6 2 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
436 8 7 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
437 8 3 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
438 9 7 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
439 10 11 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
440 10 14 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
441 11 13 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
442 12 10 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
443 14 16 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
444 15 16 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
445 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
446 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
447 7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
448
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
449 > <REMARK>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
450 VINA RESULT: -4.4 2.872 5.439
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
451 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
452 7 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
453 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
454 1 A between atoms: C_1 and C_5
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
455 2 A between atoms: C_2 and C_12
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
456 3 A between atoms: C_2 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
457 4 A between atoms: C_3 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
458 5 A between atoms: C_4 and C_7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
459 6 A between atoms: C_8 and N_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
460 7 A between atoms: C_9 and C_11
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
461 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
462 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
463
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
464 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
465 F 3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
466
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
467 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
468 -4.4
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
469
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
470 > <RMSD_LB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
471 2.872
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
472
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
473 > <RMSD_UB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
474 5.439
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
475
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
476 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
477 =
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
478 OpenBabel07272015563D
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
479
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
480 16 16 0 0 0 0 0 0 0 0999 V2000
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
481 33.0000 -46.1400 73.3060 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
482 30.2820 -43.6030 76.6920 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
483 32.9430 -45.2800 74.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
484 31.7280 -44.8410 75.0580 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
485 31.6390 -44.0430 76.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
486 32.8370 -43.6810 76.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
487 34.0840 -44.1000 76.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
488 34.1040 -44.8940 75.1990 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
489 35.3820 -43.7140 77.0000 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
490 32.8340 -41.5100 78.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
491 32.7990 -42.8550 78.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
492 32.6140 -40.7950 77.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
493 32.7430 -43.3080 78.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
494 33.2110 -40.8640 79.3090 C 0 0 0 0 0 2 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
495 35.4760 -40.2630 79.5100 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
496 34.1610 -39.8380 79.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
497 1 3 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
498 3 4 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
499 3 8 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
500 4 5 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
501 5 2 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
502 5 6 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
503 6 11 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
504 7 6 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
505 7 9 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
506 8 7 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
507 10 14 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
508 11 10 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
509 11 13 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
510 12 10 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
511 16 14 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
512 16 15 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
513 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
514 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
515 8
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
516
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
517 > <REMARK>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
518 VINA RESULT: -4.3 3.225 4.866
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
519 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
520 7 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
521 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
522 1 A between atoms: C_1 and C_5
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
523 2 A between atoms: C_2 and C_12
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
524 3 A between atoms: C_2 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
525 4 A between atoms: C_3 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
526 5 A between atoms: C_4 and C_7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
527 6 A between atoms: C_8 and N_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
528 7 A between atoms: C_9 and C_11
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
529 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
530 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
531
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
532 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
533 F 3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
534
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
535 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
536 -4.3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
537
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
538 > <RMSD_LB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
539 3.225
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
540
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
541 > <RMSD_UB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
542 4.866
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
543
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
544 $$$$
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
545 =
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
546 OpenBabel07272015563D
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
547
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
548 16 16 0 0 0 0 0 0 0 0999 V2000
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
549 35.5480 -45.7130 74.5570 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
550 31.3000 -46.2290 71.9160 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
551 34.0930 -45.3600 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
552 33.3660 -45.9050 73.3020 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
553 32.0260 -45.5970 73.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
554 31.4110 -44.6960 73.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
555 32.1140 -44.1190 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
556 33.4520 -44.4680 75.1980 C 0 0 0 0 0 3 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
557 31.4790 -43.1430 75.9840 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
558 29.5910 -43.3600 72.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
559 30.0360 -44.3410 73.7720 N 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
560 30.2420 -42.8290 72.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
561 29.3620 -44.8570 74.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
562 28.1920 -42.8760 73.2290 C 0 0 0 0 0 2 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
563 28.2990 -41.2320 74.9080 C 0 0 0 0 0 1 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
564 27.9580 -42.5780 74.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
565 2 5 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
566 3 1 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
567 3 8 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
568 4 3 2 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
569 5 4 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
570 5 6 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
571 6 7 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
572 7 8 2 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
573 7 9 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
574 10 14 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
575 10 11 1 0 0 0 0
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
576 11 6 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
577 11 13 1 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
578 12 10 2 0 0 0 0
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
579 14 16 1 0 0 0 0
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
580 16 15 1 0 0 0 0
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
581 M END
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
582 > <MODEL>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
583 9
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
584
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
585 > <REMARK>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
586 VINA RESULT: -4.3 4.096 6.992
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
587 Name =
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
588 7 active torsions:
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
589 status: ('A' for Active; 'I' for Inactive)
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
590 1 A between atoms: C_1 and C_5
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
591 2 A between atoms: C_2 and C_12
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
592 3 A between atoms: C_2 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
593 4 A between atoms: C_3 and O_15
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
594 5 A between atoms: C_4 and C_7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
595 6 A between atoms: C_8 and N_13
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
596 7 A between atoms: C_9 and C_11
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
597 x y z vdW Elec q Type
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
598 _______ _______ _______ _____ _____ ______ ____
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
599
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
600 > <TORSDO>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
601 F 3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
602
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
603 > <SCORE>
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
604 -4.3
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
605
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
606 > <RMSD_LB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
607 4.096
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
608
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
609 > <RMSD_UB>
8
7a871df65202 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 7
diff changeset
610 6.992
7
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
611
7b2f205b3f68 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
612 $$$$