Mercurial > repos > marcel > caddsuite_linux_x86_64
annotate CADDSuite-1.5/galaxyconfigs/tool_conf.xml @ 15:ac342506cd4e draft
CADDSuite version 1.5
author | Marcel Schumann <schumann.marcel@gmail.com> |
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date | Tue, 24 Jul 2012 11:08:49 -0400 |
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1 <?xml version="1.0"?> |
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2 <toolbox> |
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3 <label text="CADDSuite 1.5" id="cadds" /> |
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4 |
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5 <section name="Get Data" id="getext"> |
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6 <tool file="CADDSuite/galaxyconfigs/tools/upload.xml"/> |
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7 <tool file="CADDSuite/galaxyconfigs/tools/CombiLibGenerator.xml"/> |
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8 <tool file="CADDSuite/galaxyconfigs/tools/PDBDownload.xml"/> |
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9 <tool file="CADDSuite/galaxyconfigs/tools/DBExporter.xml"/> |
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10 </section> |
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11 |
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12 <section name="Data preparation" id="dataPrep"> |
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13 <tool file="CADDSuite/galaxyconfigs/tools/PDBCutter.xml" /> |
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14 <tool file="CADDSuite/galaxyconfigs/tools/ProteinProtonator.xml" /> |
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15 <tool file="CADDSuite/galaxyconfigs/tools/Ligand3DGenerator.xml" /> |
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16 <tool file="CADDSuite/galaxyconfigs/tools/LigandFileSplitter.xml" /> |
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17 <tool file="CADDSuite/galaxyconfigs/tools/BindingDBCleaner.xml"/> |
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18 <tool file="CADDSuite/galaxyconfigs/tools/EvenSplit.xml"/> |
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19 <tool file="CADDSuite/galaxyconfigs/tools/PropertyModifier.xml"/> |
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20 <tool file="CADDSuite/galaxyconfigs/tools/MolFilter.xml"/> |
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21 </section> |
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22 |
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23 <section name="Checks and evaluations" id="checks"> |
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24 <tool file="CADDSuite/galaxyconfigs/tools/ProteinCheck.xml" /> |
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25 <tool file="CADDSuite/galaxyconfigs/tools/LigCheck.xml" /> |
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26 </section> |
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27 |
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28 <section name="Docking" id="dockingTools"> |
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29 <tool file="CADDSuite/galaxyconfigs/tools/WaterFinder.xml" /> |
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30 <tool file="CADDSuite/galaxyconfigs/tools/SpatialConstraintDefiner.xml" /> |
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31 <tool file="CADDSuite/galaxyconfigs/tools/InteractionConstraintDefiner.xml" /> |
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32 <tool file="CADDSuite/galaxyconfigs/tools/ConstraintsFinder.xml"/> |
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33 <tool file="CADDSuite/galaxyconfigs/tools/PocketDetector.xml"/> |
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34 <tool file="CADDSuite/galaxyconfigs/tools/GridBuilder.xml" /> |
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35 <tool file="CADDSuite/galaxyconfigs/tools/IMGDock.xml" /> |
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36 </section> |
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37 |
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38 <section name="Rescoring" id="rescoringsection"> |
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39 <tool file="CADDSuite/galaxyconfigs/tools/SimpleRescorer.xml"/> |
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40 <tool file="CADDSuite/galaxyconfigs/tools/TaGRes-train.xml"/> |
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41 <tool file="CADDSuite/galaxyconfigs/tools/TaGRes.xml"/> |
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42 <tool file="CADDSuite/galaxyconfigs/tools/PocketCutter.xml"/> |
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43 <tool file="CADDSuite/galaxyconfigs/tools/SurfaceMatcher.xml" /> |
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44 <tool file="CADDSuite/galaxyconfigs/tools/AntitargetRescorer.xml" /> |
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45 </section> |
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46 |
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47 <section name="QuEasy (QSAR)" id="queasy"> |
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48 <tool file="CADDSuite/galaxyconfigs/tools/InputReader.xml" /> |
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49 <tool file="CADDSuite/galaxyconfigs/tools/ModelCreator.xml" /> |
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50 <tool file="CADDSuite/galaxyconfigs/tools/FeatureSelector.xml" /> |
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51 <tool file="CADDSuite/galaxyconfigs/tools/Validator.xml" /> |
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52 <tool file="CADDSuite/galaxyconfigs/tools/MolPredictor.xml" /> |
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53 <tool file="CADDSuite/galaxyconfigs/tools/AutoModel.xml" /> |
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54 </section> |
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55 |
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56 <section name="Analysis" id="analysis"> |
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57 <tool file="CADDSuite/galaxyconfigs/tools/ScoreAnalyzer.xml"/> |
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58 <tool file="CADDSuite/galaxyconfigs/tools/SimilarityAnalyzer.xml"/> |
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59 <tool file="CADDSuite/galaxyconfigs/tools/PropertyPlotter.xml"/> |
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60 <tool file="CADDSuite/galaxyconfigs/tools/RMSDCalculator.xml"/> |
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61 </section> |
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62 |
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63 <section name="Convert, combine and store" id="storeData"> |
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64 <tool file="CADDSuite/galaxyconfigs/tools/Converter.xml" /> |
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65 <tool file="CADDSuite/galaxyconfigs/tools/MolCombine.xml" /> |
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66 <tool file="CADDSuite/galaxyconfigs/tools/DockResultMerger.xml"/> |
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67 <tool file="CADDSuite/galaxyconfigs/tools/Filter.xml"/> |
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68 <tool file="CADDSuite/galaxyconfigs/tools/MolDepict.xml" /> |
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69 <tool file="CADDSuite/galaxyconfigs/tools/DBImporter.xml" /> |
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70 <tool file="CADDSuite/galaxyconfigs/tools/VendorFinder.xml" /> |
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71 </section> |
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72 |
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73 </toolbox> |