Mercurial > repos > bgruening > autodock_vina

annotate prepare_receptor.xml @ 0:8bc060fcf41a draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
author bgruening
date Fri, 03 Jun 2016 16:48:38 -0400
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
1 <tool id="prepare_receptor" name="Prepare receptor" version="0.1.0">
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
2 <description>- Tool to prepare receptor for Autodock Vina</description>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
3 <requirements>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
4 <requirement type="package" version="1.5.6">mgltools</requirement>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
5 </requirements>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
6 <stdio>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
7 <exit_code range="1" />
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
8 </stdio>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
9 <command><![CDATA[
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
10 ln -s $receptor ./receptor.pdb && prepare_receptor4.py -r ./receptor.pdb -o "$file_output" -v -U nphs_lps -A hydrogens
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
11 ]]></command>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
12 <inputs>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
13 <param type="data" name="receptor" format="pdb" help="Select a pdb file." />
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
14 </inputs>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
15 <outputs>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
16 <data name="file_output" format="pdbqt" label="#echo os.path.splitext (str($receptor.name))[0]#.pdbqt" />
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
17 </outputs>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
18 <tests>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
19 <test>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
20 <param name="receptor" value="3u1i_for_DM.pdb"/>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
21 <output name="file_output" file="3u1i_for_DM.pdbqt"/>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
22 </test>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
23 </tests>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
24 <help><![CDATA[
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
25 ** What it does? **
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
26
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
27 This tool uses the MGLTools programming packages to convert a pdb molecule file to pdbqt molecule file, what is the Autodock Vina program uses to perform molecular docking.
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
28
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
29 ** input **
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
30
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
31 It's required at least one pdb dataset in history, what is informed in ligand field, for use the tool. The pdb molecule file looks like the following example:
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
32
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
33 ATOM 1 C ACE A 49 7.007 -4.529 9.096 1.00 0.00 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
34 ATOM 2 O ACE A 49 7.822 -3.710 8.650 1.00 0.00 O
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
35 ATOM 3 CH3 ACE A 49 6.132 -5.342 8.166 1.00 0.00 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
36 ATOM 4 1HH3 ACE A 49 6.747 -5.942 7.510 1.00 0.00 H
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
37 ATOM 5 2HH3 ACE A 49 5.492 -5.996 8.739 1.00 0.00 H
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
38 ATOM 6 3HH3 ACE A 49 5.518 -4.686 7.568 1.00 0.00 H
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
39 ATOM 7 N ASP A 50 6.886 -4.713 10.549 1.00 65.94 N
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
40 ATOM 8 CA ASP A 50 7.845 -3.806 11.248 1.00 64.98 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
41 ATOM 9 C ASP A 50 8.508 -4.537 12.430 1.00 62.63 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
42 ATOM 10 O ASP A 50 7.898 -5.423 13.032 1.00 63.05 O
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
43 ATOM 11 CB ASP A 50 7.146 -2.511 11.685 1.00 66.87 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
44 ATOM 12 CG ASP A 50 8.017 -1.267 11.465 1.00 68.22 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
45 ATOM 13 OD1 ASP A 50 9.140 -1.204 12.030 1.00 67.77 O
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
46 ATOM 14 OD2 ASP A 50 7.570 -0.351 10.729 1.00 69.97 O1-
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
47 ATOM 15 N LEU A 51 9.760 -4.189 12.730 1.00 60.07 N
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
48 ATOM 16 CA LEU A 51 10.551 -4.934 13.712 1.00 57.24 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
49 ATOM 17 C LEU A 51 10.592 -4.245 15.069 1.00 56.84 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
50 ATOM 18 O LEU A 51 10.689 -3.020 15.157 1.00 57.09 O
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
51 ATOM 19 CB LEU A 51 11.979 -5.179 13.205 1.00 55.78 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
52 ATOM 20 CG LEU A 51 12.250 -6.074 11.987 1.00 54.47 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
53 ATOM 21 CD1 LEU A 51 13.717 -6.000 11.623 1.00 52.72 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
54 ATOM 22 CD2 LEU A 51 11.857 -7.523 12.233 1.00 53.53 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
55 ATOM 23 N THR A 52 10.527 -5.061 16.117 1.00 55.68 N
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
56 ATOM 24 CA THR A 52 10.525 -4.607 17.507 1.00 55.35 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
57 ATOM 25 C THR A 52 11.729 -5.165 18.262 1.00 53.35 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
58 ATOM 26 O THR A 52 12.413 -6.076 17.786 1.00 52.40 O
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
59 ATOM 27 CB THR A 52 9.185 -4.964 18.195 1.00 56.95 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
60
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
61 ** output **
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
62
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
63 The output is a pdbqt molecule file converted from a pdb molecule file. The pdbqt molecule file looks like the following example:
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
64
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
65 ATOM 1 C ACE A 49 7.007 -4.529 9.096 1.00 0.00 0.214 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
66 ATOM 2 O ACE A 49 7.822 -3.710 8.650 1.00 0.00 -0.274 OA
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
67 ATOM 3 CH3 ACE A 49 6.132 -5.342 8.166 1.00 0.00 0.117 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
68 ATOM 4 N ASP A 50 6.886 -4.713 10.549 1.00 65.94 -0.348 N
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
69 ATOM 5 HN ASP A 50 6.246 -5.360 11.009 1.00 0.00 0.163 HD
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
70 ATOM 6 CA ASP A 50 7.845 -3.806 11.248 1.00 64.98 0.186 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
71 ATOM 7 C ASP A 50 8.508 -4.537 12.430 1.00 62.63 0.241 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
72 ATOM 8 O ASP A 50 7.898 -5.423 13.032 1.00 63.05 -0.271 OA
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
73 ATOM 9 CB ASP A 50 7.146 -2.511 11.685 1.00 66.87 0.147 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
74 ATOM 10 CG ASP A 50 8.017 -1.267 11.465 1.00 68.22 0.175 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
75 ATOM 11 OD1 ASP A 50 9.140 -1.204 12.030 1.00 67.77 -0.648 OA
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
76 ATOM 12 OD2 ASP A 50 7.570 -0.351 10.729 1.00 69.97 -0.648 OA
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
77 ATOM 13 N LEU A 51 9.760 -4.189 12.730 1.00 60.07 -0.346 N
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
78 ATOM 14 HN LEU A 51 10.177 -3.384 12.264 1.00 0.00 0.163 HD
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
79 ATOM 15 CA LEU A 51 10.551 -4.934 13.712 1.00 57.24 0.177 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
80 ATOM 16 C LEU A 51 10.592 -4.245 15.069 1.00 56.84 0.241 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
81 ATOM 17 O LEU A 51 10.689 -3.020 15.157 1.00 57.09 -0.271 OA
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
82 ATOM 18 CB LEU A 51 11.979 -5.179 13.205 1.00 55.78 0.038 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
83 ATOM 19 CG LEU A 51 12.250 -6.074 11.987 1.00 54.47 -0.020 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
84 ATOM 20 CD1 LEU A 51 13.717 -6.000 11.623 1.00 52.72 0.009 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
85 ATOM 21 CD2 LEU A 51 11.857 -7.523 12.233 1.00 53.53 0.009 C
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
86 ATOM 22 N THR A 52 10.527 -5.061 16.117 1.00 55.68 -0.344 N
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
87 ATOM 23 HN THR A 52 10.475 -6.064 15.941 1.00 0.00 0.163 HD
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
88 ]]></help>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
89 <citations>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
90 <citation type="doi">10.1002/jcc.21334</citation>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
91 </citations>
8bc060fcf41a planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
bgruening
parents:
diff changeset
92 </tool>