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3
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1 <?xml version="1.0"?>
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2 <toolbox>
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4
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3 <label text="CADDSuite 0.9.6" id="cadds" />
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3
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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/AntitargetRescorer.xml" />
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43 </section>
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44
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45 <section name="QuEasy (QSAR)" id="queasy">
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46 <tool file="CADDSuite/galaxyconfigs/tools/InputReader.xml" />
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47 <tool file="CADDSuite/galaxyconfigs/tools/ModelCreator.xml" />
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48 <tool file="CADDSuite/galaxyconfigs/tools/FeatureSelector.xml" />
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49 <tool file="CADDSuite/galaxyconfigs/tools/Validator.xml" />
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50 <tool file="CADDSuite/galaxyconfigs/tools/MolPredictor.xml" />
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51 <tool file="CADDSuite/galaxyconfigs/tools/AutoModel.xml" />
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52 </section>
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53
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54 <section name="Analysis" id="analysis">
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55 <tool file="CADDSuite/galaxyconfigs/tools/ScoreAnalyzer.xml"/>
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56 <tool file="CADDSuite/galaxyconfigs/tools/SimilarityAnalyzer.xml"/>
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57 <tool file="CADDSuite/galaxyconfigs/tools/PropertyPlotter.xml"/>
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58 <tool file="CADDSuite/galaxyconfigs/tools/RMSDCalculator.xml"/>
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59 </section>
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60
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61 <section name="Convert, combine and store" id="storeData">
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62 <tool file="CADDSuite/galaxyconfigs/tools/Converter.xml" />
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63 <tool file="CADDSuite/galaxyconfigs/tools/MolCombine.xml" />
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64 <tool file="CADDSuite/galaxyconfigs/tools/DockResultMerger.xml"/>
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65 <tool file="CADDSuite/galaxyconfigs/tools/Filter.xml"/>
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66 <tool file="CADDSuite/galaxyconfigs/tools/MolDepict.xml" />
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67 <tool file="CADDSuite/galaxyconfigs/tools/DBImporter.xml" />
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68 <tool file="CADDSuite/galaxyconfigs/tools/VendorFinder.xml" />
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69 </section>
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70
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71 </toolbox>
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