Mercurial > repos > bgruening > autodock_vina_prepare_ligand

annotate prepare_ligand.xml @ 3:50871000e977 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:17:31 -0400
parents f6eb53a200df
children
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50871000e977 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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1 <tool id="prepare_ligand" name="Prepare ligand" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
50871000e977 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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2 <macros>
50871000e977 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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3 <token name="@TOOL_VERSION@">1.5.7</token>
50871000e977 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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4 <token name="@GALAXY_VERSION@">0</token>
50871000e977 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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5 </macros>
2
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6 <description>for docking with Autodock Vina</description>
0
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7 <requirements>
3
50871000e977 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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8 <requirement type="package" version="@TOOL_VERSION@">mgltools</requirement>
0
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9 </requirements>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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10 <stdio>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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11 <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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12 </stdio>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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13 <command><![CDATA[
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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14 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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15 ]]></command>
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16 <inputs>
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17 <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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18 </inputs>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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19 <outputs>
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20 <data name="file_output" format="pdbqt" />
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21 </outputs>
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22 <tests>
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23 <test>
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24 <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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25 <output name="file_output" file="NuBBE_1_obabel_3D.pdbqt"/>
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26 </test>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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27 </tests>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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28 <help><![CDATA[
2
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f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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30 .. class:: infomark
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31
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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32 **What this tool does**
0
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33
2
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34 This tool uses the MGLTools programming package to convert a mol2 molecule file to a pdbqt molecule file, which the Autodock Vina program uses to perform molecular docking. The output file has a similar format to the pdb input, with atom types modified to conform to AutoDock atom types and an extra column containing Gasteiger charges added.
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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35
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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36 -----
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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37
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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38 .. class:: infomark
0
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39
1
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40 **Input**
0
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41
2
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42 A mol2 file is required to use this tool.
0
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43
2
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44 * Example::
0
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45
2
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46 @<TRIPOS>MOLECULE
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47 NuBBE_1
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48 21 21 0 0 0
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49 SMALL
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50 GASTEIGER
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51 @<TRIPOS>ATOM
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52 1 O -0.9469 -0.4359 -3.2099 O.2 1 LIG1 -0.2449
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53 2 C -1.2069 0.2449 -2.2351 C.2 1 LIG1 0.3396
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54 3 O -1.9353 -0.1138 -1.1515 O.3 1 LIG1 -0.4570
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55 4 C -2.3385 -1.4828 -1.0650 C.3 1 LIG1 0.1113
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56 5 C -1.7447 -2.0319 0.2001 C.2 1 LIG1 -0.0480
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57 6 C -0.5501 -2.6439 0.3381 C.2 1 LIG1 -0.0731
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58 7 C 0.4046 -2.8855 -0.8015 C.3 1 LIG1 -0.0437
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59 8 C -0.0862 -3.1529 1.6937 C.3 1 LIG1 -0.0285
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60 9 C 0.7304 -2.1137 2.4728 C.3 1 LIG1 -0.0308
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61 10 C 1.1870 -2.6184 3.8183 C.2 1 LIG1 -0.0850
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62 11 C 2.3521 -3.2333 4.1099 C.2 1 LIG1 -0.0796
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63 12 C 3.4007 -3.6048 3.0986 C.3 1 LIG1 -0.0440
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64 13 C 2.6989 -3.6136 5.5272 C.3 1 LIG1 -0.0440
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65 14 C -0.7776 1.6572 -2.0661 C.ar 1 LIG1 0.0627
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66 15 C -0.6402 2.2240 -0.7903 C.ar 1 LIG1 -0.0026
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67 16 C -0.2486 3.5509 -0.6768 C.ar 1 LIG1 0.1590
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68 17 O -0.1045 4.1587 0.5397 O.3 1 LIG1 -0.5033
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69 18 C 0.0124 4.3080 -1.8161 C.ar 1 LIG1 0.1583
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70 19 O 0.3891 5.6141 -1.6913 O.3 1 LIG1 -0.5033
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71 20 C -0.1020 3.7535 -3.0825 C.ar 1 LIG1 -0.0158
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72 21 C -0.4936 2.4191 -3.2122 C.ar 1 LIG1 -0.0441
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73 @<TRIPOS>BOND
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74 1 1 2 2
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75 2 2 3 1
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80 7 6 8 1
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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81 8 8 9 1
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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82 9 9 10 1
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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83 10 10 11 2
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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84 11 11 12 1
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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85 12 11 13 1
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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86 13 2 14 1
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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87 14 14 15 ar
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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88 15 15 16 ar
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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89 16 16 17 1
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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90 17 16 18 ar
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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91 18 18 19 1
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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92 19 18 20 ar
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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93 20 20 21 ar
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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94 21 14 21 ar
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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95
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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96 -----
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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97
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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98 .. class:: infomark
0
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99
1
1b4a6ebd9898 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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100 **Output**
0
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101
2
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102 The output is a pdbqt molecule file.
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103
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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104 * Example::
0
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105
2
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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106 REMARK 9 active torsions:
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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107 REMARK status: ('A' for Active; 'I' for Inactive)
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108 REMARK 1 A between atoms: C_2 and O_3
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109 REMARK 2 A between atoms: C_2 and C_14
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110 REMARK 3 A between atoms: O_3 and C_4
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111 REMARK 4 A between atoms: C_4 and C_5
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112 REMARK 5 A between atoms: C_6 and C_8
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113 REMARK 6 A between atoms: C_8 and C_9
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114 REMARK 7 A between atoms: C_9 and C_10
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115 REMARK 8 A between atoms: C_16 and O_17
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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116 REMARK 9 A between atoms: C_19 and O_20
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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117 ROOT
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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118 ATOM 1 O LIG d 1 -0.947 -0.436 -3.210 0.00 0.00 -0.259 OA
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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119 ATOM 2 C LIG d 1 -1.207 0.245 -2.235 0.00 0.00 0.293 C
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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120 ENDROOT
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121 BRANCH 2 3
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122 ATOM 3 O LIG d 1 -1.935 -0.114 -1.151 0.00 0.00 -0.314 OA
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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123 BRANCH 3 4
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124 ATOM 4 C LIG d 1 -2.338 -1.483 -1.065 0.00 0.00 0.206 C
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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125 BRANCH 4 5
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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126 ATOM 5 C LIG d 1 -1.745 -2.032 0.200 0.00 0.00 0.002 C
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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127 ATOM 6 C LIG d 1 -0.550 -2.644 0.338 0.00 0.00 -0.085 C
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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128 ATOM 7 C LIG d 1 0.405 -2.885 -0.801 0.00 0.00 0.043 C
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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129 BRANCH 6 8
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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130 ATOM 8 C LIG d 1 -0.086 -3.153 1.694 0.00 0.00 0.037 C
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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131 BRANCH 8 9
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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132 ATOM 9 C LIG d 1 0.730 -2.114 2.473 0.00 0.00 0.031 C
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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133 BRANCH 9 10
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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134 ATOM 10 C LIG d 1 1.187 -2.618 3.818 0.00 0.00 -0.024 C
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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135 ATOM 11 C LIG d 1 2.352 -3.233 4.110 0.00 0.00 -0.091 C
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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136 ATOM 12 C LIG d 1 3.401 -3.605 3.099 0.00 0.00 0.042 C
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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137 ATOM 13 C LIG d 1 2.699 -3.614 5.527 0.00 0.00 0.042 C
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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138 ENDBRANCH 9 10
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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139 ENDBRANCH 8 9
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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140 ENDBRANCH 6 8
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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141 ENDBRANCH 4 5
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142 ENDBRANCH 3 4
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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143 ENDBRANCH 2 3
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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144 BRANCH 2 14
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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145 ATOM 14 C LIG d 1 -0.778 1.657 -2.066 0.00 0.00 0.042 A
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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146 ATOM 15 C LIG d 1 -0.640 2.224 -0.790 0.00 0.00 0.057 A
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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147 ATOM 16 C LIG d 1 -0.249 3.551 -0.677 0.00 0.00 0.099 A
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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148 ATOM 17 C LIG d 1 0.012 4.308 -1.816 0.00 0.00 0.098 A
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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149 ATOM 18 C LIG d 1 -0.102 3.753 -3.083 0.00 0.00 0.040 A
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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150 ATOM 19 C LIG d 1 -0.494 2.419 -3.212 0.00 0.00 0.020 A
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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151 BRANCH 16 20
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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152 ATOM 20 O LIG d 1 -0.104 4.159 0.540 0.00 0.00 -0.358 OA
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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153 ATOM 21 HO LIG d 1 0.164 5.067 0.617 1.00 0.00 0.217 HD
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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154 ENDBRANCH 16 20
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155 BRANCH 17 22
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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156 ATOM 22 O LIG d 1 0.389 5.614 -1.691 0.00 0.00 -0.358 OA
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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157 ATOM 23 HO LIG d 1 0.567 6.131 -2.469 1.00 0.00 0.217 HD
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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158 ENDBRANCH 17 22
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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159 ENDBRANCH 2 14
f6eb53a200df planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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160 TORSDOF 9
0
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161 ]]></help>
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162 <citations>
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163 <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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parents:
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164 </citations>
965badb456d4 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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parents:
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165 </tool>