Mercurial > repos > bgruening > autodock_vina

annotate docking.xml @ 4:3c8e86318a81 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
author bgruening
date Mon, 12 Feb 2018 04:23:13 -0500
parents 65ffed035ca8
children c410ffcabf9d
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18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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1 <tool id="docking" name="Docking" version="0.1.0">
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2 <description>Tool to running molecular docking with Autodock Vina</description>
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3 <requirements>
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4 <requirement type="package" version="1.1.2">autodock-vina</requirement>
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5 </requirements>
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6 <stdio>
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7 <exit_code range="1" />
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8 </stdio>
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9 <command><![CDATA[
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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10 vina --config "$box" --receptor "$receptor" --ligand "$ligand" --out "$file_output1" --log "$file_output2"
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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11 ]]></command>
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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12 <inputs>
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13 <param type="data" name="box" format="txt" label="Box configuration" help="Select a text file with the box configurations" />
65ffed035ca8 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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14 <param type="data" name="receptor" format="pdbqt" label="Receptor" help="Select a receptor PDBQT format. This can be prepared using the receptor preparation tool." />
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15 <param type="data" name="ligand" format="pdbqt" label="Ligand" help="Select a ligand PDBQT format. This can be prepared using the ligand preparation tool." />
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16 </inputs>
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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17 <outputs>
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18 <data name="file_output1" format="pdbqt" />
65ffed035ca8 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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19 <data name="file_output2" format="txt" />
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20 </outputs>
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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21 <tests>
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22 <test>
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23 <param name="box" value="config_complexo_dm.txt"/>
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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24 <param name="receptor" value="3u1i_for_DM.pdbqt"/>
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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25 <param name="ligand" value="NuBBE_1_obabel_3D.pdbqt"/>
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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26 <output name="file_output1" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt"/>
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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27 <output name="file_output2" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.log"/>
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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28 </test>
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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29 </tests>
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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30 <help><![CDATA[
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31 **What it does?**
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32
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33 This tool performs molecular docking with Autodock Vina program.
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34
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35 **Inputs**
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36
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37 Three inputs are required for use this tools. The first is a text file with the box configurations, this file looks like the following example::
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38
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39 size_x = 20.00
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40 size_y = 18.40
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41 size_z = 23.60
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42 center_x = 70.92
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43 center_y = 70.57
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44 center_z = 36.86
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45 num_modes = 9999
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46 energy_range = 9999
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47 exhaustiveness = 10
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48 cpu = 4
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49 seed = 1
2
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50
4
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51 Where the parameters size_x, size_y, size_z, center_x, center_y and center_z are coordinates of the binding site.
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52 The parameters num_modes, energy_range, exhaustiveness, cpu and seed are autodock vina configurations to execute the algorithm.
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53
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54 The second input is a receptor file (pdbqt) what is a output of the prepare receptor tool.
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55 The last input is a ligand file (pdbqt) what is a output of the prepare ligand tool.
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56
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57 **Outputs**
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58
4
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59 Two outputs are generated by this tool. The first is a pdbqt file with the molecule structure resulting of the molecular docking, this file looks like the following example::
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60
4
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61 MODEL 1
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62 REMARK VINA RESULT: -0.0 0.000 0.000
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63 REMARK 9 active torsions:
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64 REMARK status: ('A' for Active; 'I' for Inactive)
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65 REMARK 1 A between atoms: C_2 and O_3
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66 REMARK 2 A between atoms: C_2 and C_14
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67 REMARK 3 A between atoms: O_3 and C_4
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68 REMARK 4 A between atoms: C_4 and C_5
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69 REMARK 5 A between atoms: C_6 and C_8
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70 REMARK 6 A between atoms: C_8 and C_9
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71 REMARK 7 A between atoms: C_9 and C_10
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72 REMARK 8 A between atoms: C_16 and O_17
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73 REMARK 9 A between atoms: C_19 and O_20
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74 ROOT
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75 ATOM 1 O LIG d 1 72.801 71.157 37.352 0.00 0.00 -0.259 OA
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76 ATOM 2 C LIG d 1 73.413 72.112 37.794 0.00 0.00 0.293 C
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77 ENDROOT
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78 BRANCH 2 3
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79 ATOM 3 O LIG d 1 72.912 73.321 38.144 0.00 0.00 -0.314 OA
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
parents: 3
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80 BRANCH 3 4
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
parents: 3
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81 ATOM 4 C LIG d 1 71.868 73.332 39.120 0.00 0.00 0.206 C
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
parents: 3
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82 BRANCH 4 5
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
parents: 3
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83 ATOM 5 C LIG d 1 72.522 73.555 40.453 0.00 0.00 0.002 C
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
parents: 3
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84 ATOM 6 C LIG d 1 72.762 72.629 41.405 0.00 0.00 -0.085 C
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
parents: 3
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85 ATOM 7 C LIG d 1 72.390 71.176 41.274 0.00 0.00 0.043 C
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
parents: 3
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86 BRANCH 6 8
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
parents: 3
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87 ATOM 8 C LIG d 1 73.435 73.012 42.714 0.00 0.00 0.037 C
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
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88 BRANCH 8 9
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
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89 ATOM 9 C LIG d 1 74.184 74.348 42.631 0.00 0.00 0.031 C
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
parents: 3
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90 BRANCH 9 10
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
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91 ATOM 10 C LIG d 1 75.668 74.175 42.431 0.00 0.00 -0.024 C
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
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92 ATOM 11 C LIG d 1 76.399 74.547 41.360 0.00 0.00 -0.091 C
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
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93 ATOM 12 C LIG d 1 75.833 75.151 40.104 0.00 0.00 0.042 C
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
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94 ATOM 13 C LIG d 1 77.897 74.373 41.339 0.00 0.00 0.042 C
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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95 ENDBRANCH 9 10
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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96 ENDBRANCH 8 9
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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97 ENDBRANCH 6 8
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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98 ENDBRANCH 4 5
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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99 ENDBRANCH 3 4
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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100 ENDBRANCH 2 3
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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101 BRANCH 2 14
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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102 ATOM 14 C LIG d 1 74.882 72.132 38.012 0.00 0.00 0.042 A
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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103 ATOM 15 C LIG d 1 75.732 72.845 37.153 0.00 0.00 0.057 A
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
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104 ATOM 16 C LIG d 1 77.101 72.826 37.385 0.00 0.00 0.099 A
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
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105 ATOM 17 C LIG d 1 77.623 72.116 38.462 0.00 0.00 0.098 A
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
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106 ATOM 18 C LIG d 1 76.791 71.422 39.330 0.00 0.00 0.040 A
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
bgruening
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107 ATOM 19 C LIG d 1 75.412 71.432 39.110 0.00 0.00 0.020 A
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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108 BRANCH 16 20
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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109 ATOM 20 O LIG d 1 77.978 73.498 36.578 0.00 0.00 -0.358 OA
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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110 ATOM 21 HO LIG d 1 77.680 74.093 35.900 1.00 0.00 0.217 HD
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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111 ENDBRANCH 16 20
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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112 BRANCH 17 22
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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113 ATOM 22 O LIG d 1 78.971 72.100 38.675 0.00 0.00 -0.358 OA
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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114 ATOM 23 HO LIG d 1 79.541 71.651 38.060 1.00 0.00 0.217 HD
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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115 ENDBRANCH 17 22
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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116 ENDBRANCH 2 14
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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117 TORSDOF 9
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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118 ENDMDL
2
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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119
4
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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120 The last is a log file with the binding affinity scores, this file looks like the following example::
2
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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121
4
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122 -----------------------------------------------------------------
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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123 If you used AutoDock Vina in your work, please cite:
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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124
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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125 O. Trott, A. J. Olson,
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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126 AutoDock Vina: improving the speed and accuracy of docking
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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127 with a new scoring function, efficient optimization and
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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128 multithreading, Journal of Computational Chemistry 31 (2010)
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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129 455-461
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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130
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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131 DOI 10.1002/jcc.21334
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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132
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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133 Please see http://vina.scripps.edu for more information.
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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134 ------------------------------------------------------------------
2
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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135
4
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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136 Reading input ... done.
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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137 Setting up the scoring function ... done.
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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138 Analyzing the binding site ... done.
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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139 Using random seed: 1899908181
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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140 Performing search ... done.
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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141 Refining results ... done.
2
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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142
4
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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143 mode | affinity | dist from best mode
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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144 | (kcal/mol) | rmsd l.b.| rmsd u.b.
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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145 -----+------------+----------+----------
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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146 1 -0.0 0.000 0.000
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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147 2 -0.0 2.046 2.443
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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148 3 -0.0 5.896 7.949
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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149 4 -0.0 2.518 3.100
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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150 5 -0.0 2.417 4.527
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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151 6 -0.0 5.686 7.689
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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152 7 -0.0 2.828 4.792
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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153 8 -0.0 5.547 7.086
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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154 9 -0.0 7.388 9.966
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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155 10 -0.0 7.877 11.352
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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156 11 -0.0 8.203 10.157
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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157 12 -0.0 5.163 7.653
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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158 13 -0.0 3.093 6.011
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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159 14 -0.0 7.998 11.146
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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160 15 -0.0 7.015 10.108
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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161 16 -0.0 8.795 11.682
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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162 17 -0.0 7.317 10.367
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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163 18 0.0 3.274 4.160
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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164 19 0.0 10.286 12.001
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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165 20 0.0 3.566 5.349
3c8e86318a81 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
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166 Writing output ... done.
2
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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167 ]]></help>
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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168 <citations>
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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169 <citation type="doi">10.1002/jcc.21334</citation>
18dec59e29ae planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
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170 </citations>
3
65ffed035ca8 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
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171 </tool>