Mercurial > repos > bgruening > autodock_vina_prepare_ligand

annotate prepare_ligand.xml @ 0:965badb456d4 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
author bgruening
date Sat, 04 Jun 2016 12:37:34 -0400
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965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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1 <tool id="prepare_ligand" name="Prepare ligand" version="0.1.0">
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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2 <description>Tool to prepare ligand for Autodock Vina</description>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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3 <requirements>
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4 <requirement type="package" version="1.5.6">mgltools</requirement>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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5 </requirements>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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6 <stdio>
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7 <exit_code range="1" />
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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8 </stdio>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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9 <command><![CDATA[
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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10 ln -s $ligand ./ligand.mol2 && prepare_ligand4.py -l ./ligand.mol2 -v -o "$file_output" -U nphs_lps -A hydrogens
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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11 ]]></command>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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12 <inputs>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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13 <param type="data" name="ligand" format="mol2" label="The ligand which needs to be prepared" help="In MOL2 format." />
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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14 </inputs>
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15 <outputs>
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16 <data name="file_output" format="pdbqt" />
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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17 </outputs>
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18 <tests>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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19 <test>
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20 <param name="ligand" value="NuBBE_1_obabel_3D.mol2"/>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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21 <output name="file_output" file="NuBBE_1_obabel_3D.pdbqt"/>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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22 </test>
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23 </tests>
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24 <help><![CDATA[
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25 ** What it does? **
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26
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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27 This tool uses the MGLTools programming packages to convert a mol2 molecule file to pdbqt molecule file, what is the Autodock Vina program uses to perform molecular docking.
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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28
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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29 ** input **
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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30
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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31 It's required at least one mol2 dataset in history, what is informed in ligand field, for use the tool. The mol2 molecule file looks like the following example:
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32
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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33 @<TRIPOS>MOLECULE
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34 NuBBE_1
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35 21 21 0 0 0
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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36 SMALL
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37 GASTEIGER
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38
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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39 @<TRIPOS>ATOM
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40 1 O -0.9469 -0.4359 -3.2099 O.2 1 LIG1 -0.2449
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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41 2 C -1.2069 0.2449 -2.2351 C.2 1 LIG1 0.3396
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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42 3 O -1.9353 -0.1138 -1.1515 O.3 1 LIG1 -0.4570
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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43 4 C -2.3385 -1.4828 -1.0650 C.3 1 LIG1 0.1113
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44 5 C -1.7447 -2.0319 0.2001 C.2 1 LIG1 -0.0480
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45 6 C -0.5501 -2.6439 0.3381 C.2 1 LIG1 -0.0731
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46 7 C 0.4046 -2.8855 -0.8015 C.3 1 LIG1 -0.0437
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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47 8 C -0.0862 -3.1529 1.6937 C.3 1 LIG1 -0.0285
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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48 9 C 0.7304 -2.1137 2.4728 C.3 1 LIG1 -0.0308
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49 10 C 1.1870 -2.6184 3.8183 C.2 1 LIG1 -0.0850
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50 11 C 2.3521 -3.2333 4.1099 C.2 1 LIG1 -0.0796
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51 12 C 3.4007 -3.6048 3.0986 C.3 1 LIG1 -0.0440
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52 13 C 2.6989 -3.6136 5.5272 C.3 1 LIG1 -0.0440
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53 14 C -0.7776 1.6572 -2.0661 C.ar 1 LIG1 0.0627
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54 15 C -0.6402 2.2240 -0.7903 C.ar 1 LIG1 -0.0026
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55 16 C -0.2486 3.5509 -0.6768 C.ar 1 LIG1 0.1590
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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56 17 O -0.1045 4.1587 0.5397 O.3 1 LIG1 -0.5033
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57 18 C 0.0124 4.3080 -1.8161 C.ar 1 LIG1 0.1583
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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58 19 O 0.3891 5.6141 -1.6913 O.3 1 LIG1 -0.5033
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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59 20 C -0.1020 3.7535 -3.0825 C.ar 1 LIG1 -0.0158
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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60 21 C -0.4936 2.4191 -3.2122 C.ar 1 LIG1 -0.0441
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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61 @<TRIPOS>BOND
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62 1 1 2 2
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63 2 2 3 1
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80 19 18 20 ar
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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81 20 20 21 ar
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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82 21 14 21 ar
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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83
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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84 ** output **
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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85
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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86 The output is a pdbqt molecule file converted from a mol2 molecule file. The pdbqt molecule file looks like the following example:
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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87
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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88 REMARK 9 active torsions:
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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89 REMARK status: ('A' for Active; 'I' for Inactive)
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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90 REMARK 1 A between atoms: C_2 and O_3
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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91 REMARK 2 A between atoms: C_2 and C_14
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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92 REMARK 3 A between atoms: O_3 and C_4
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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93 REMARK 4 A between atoms: C_4 and C_5
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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94 REMARK 5 A between atoms: C_6 and C_8
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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95 REMARK 6 A between atoms: C_8 and C_9
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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96 REMARK 7 A between atoms: C_9 and C_10
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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97 REMARK 8 A between atoms: C_16 and O_17
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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98 REMARK 9 A between atoms: C_19 and O_20
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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99 ROOT
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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100 ATOM 1 O LIG d 1 -0.947 -0.436 -3.210 0.00 0.00 -0.259 OA
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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101 ATOM 2 C LIG d 1 -1.207 0.245 -2.235 0.00 0.00 0.293 C
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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102 ENDROOT
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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103 BRANCH 2 3
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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104 ATOM 3 O LIG d 1 -1.935 -0.114 -1.151 0.00 0.00 -0.314 OA
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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105 BRANCH 3 4
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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106 ATOM 4 C LIG d 1 -2.338 -1.483 -1.065 0.00 0.00 0.206 C
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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107 BRANCH 4 5
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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108 ATOM 5 C LIG d 1 -1.745 -2.032 0.200 0.00 0.00 0.002 C
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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109 ATOM 6 C LIG d 1 -0.550 -2.644 0.338 0.00 0.00 -0.085 C
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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110 ATOM 7 C LIG d 1 0.405 -2.885 -0.801 0.00 0.00 0.043 C
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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111 BRANCH 6 8
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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112 ATOM 8 C LIG d 1 -0.086 -3.153 1.694 0.00 0.00 0.037 C
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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113 BRANCH 8 9
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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114 ATOM 9 C LIG d 1 0.730 -2.114 2.473 0.00 0.00 0.031 C
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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115 BRANCH 9 10
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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116 ATOM 10 C LIG d 1 1.187 -2.618 3.818 0.00 0.00 -0.024 C
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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117 ATOM 11 C LIG d 1 2.352 -3.233 4.110 0.00 0.00 -0.091 C
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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118 ATOM 12 C LIG d 1 3.401 -3.605 3.099 0.00 0.00 0.042 C
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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119 ATOM 13 C LIG d 1 2.699 -3.614 5.527 0.00 0.00 0.042 C
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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120 ENDBRANCH 9 10
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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121 ENDBRANCH 8 9
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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122 ENDBRANCH 6 8
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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123 ENDBRANCH 4 5
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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124 ENDBRANCH 3 4
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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125 ENDBRANCH 2 3
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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126 BRANCH 2 14
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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127 ATOM 14 C LIG d 1 -0.778 1.657 -2.066 0.00 0.00 0.042 A
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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128 ATOM 15 C LIG d 1 -0.640 2.224 -0.790 0.00 0.00 0.057 A
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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129 ATOM 16 C LIG d 1 -0.249 3.551 -0.677 0.00 0.00 0.099 A
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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130 ATOM 17 C LIG d 1 0.012 4.308 -1.816 0.00 0.00 0.098 A
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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131 ATOM 18 C LIG d 1 -0.102 3.753 -3.083 0.00 0.00 0.040 A
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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132 ATOM 19 C LIG d 1 -0.494 2.419 -3.212 0.00 0.00 0.020 A
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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133 BRANCH 16 20
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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134 ATOM 20 O LIG d 1 -0.104 4.159 0.540 0.00 0.00 -0.358 OA
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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135 ATOM 21 HO LIG d 1 0.164 5.067 0.617 1.00 0.00 0.217 HD
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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136 ENDBRANCH 16 20
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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137 BRANCH 17 22
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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138 ATOM 22 O LIG d 1 0.389 5.614 -1.691 0.00 0.00 -0.358 OA
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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139 ATOM 23 HO LIG d 1 0.567 6.131 -2.469 1.00 0.00 0.217 HD
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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140 ENDBRANCH 17 22
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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141 ENDBRANCH 2 14
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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142 TORSDOF 9
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143
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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144 ]]></help>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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145 <citations>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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146 <citation type="doi">10.1002/jcc.21334</citation>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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147 </citations>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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148 </tool>