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1 <?xml version='1.0' encoding='UTF-8'?>
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2 <toolbox>
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3 <section id="section-id-Scoring" name="Scoring">
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4 <tool file="BALL/SLICK.xml"/>
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5 </section>
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6 <section id="section-id-Checksandevaluations" name="Checks and evaluations">
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7 <tool file="BALL/LigCheck.xml"/>
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8 <tool file="BALL/ProteinCheck.xml"/>
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9 </section>
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10 <section id="section-id-Docking" name="Docking">
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11 <tool file="BALL/ConstraintsFinder.xml"/>
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12 <tool file="BALL/DockPoseClustering.xml"/>
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13 <tool file="BALL/ExtractClustersFromWardTree.xml"/>
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14 <tool file="BALL/GridBuilder.xml"/>
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15 <tool file="BALL/IMGDock.xml"/>
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16 <tool file="BALL/InteractionConstraintDefiner.xml"/>
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17 <tool file="BALL/PDBRMSDCalculator.xml"/>
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18 <tool file="BALL/PocketDetector.xml"/>
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19 <tool file="BALL/SideChainGridBuilder.xml"/>
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20 <tool file="BALL/SpatialConstraintDefiner.xml"/>
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21 <tool file="BALL/WaterFinder.xml"/>
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22 </section>
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23 <section id="section-id-ForceFields" name="ForceFields">
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24 <tool file="BALL/CalculateBindingFreeEnergy.xml"/>
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25 <tool file="BALL/CalculateEnergy.xml"/>
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26 <tool file="BALL/CalculateSolvationFreeEnergy.xml"/>
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27 <tool file="BALL/ResidueChecker.xml"/>
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28 </section>
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29 <section id="section-id-StructureCreation" name="Structure Creation">
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30 <tool file="BALL/CrystalGenerator.xml"/>
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31 </section>
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32 <section id="section-id-GetData" name="Get Data">
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33 <tool file="BALL/CombiLibGenerator.xml"/>
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34 <tool file="BALL/ExtractProteinSequence.xml"/>
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35 <tool file="BALL/PDBDownload.xml"/>
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36 </section>
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37 <section id="section-id-Analysis" name="Analysis">
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38 <tool file="BALL/PropertyPlotter.xml"/>
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39 <tool file="BALL/RMSDCalculator.xml"/>
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40 <tool file="BALL/ScoreAnalyzer.xml"/>
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41 <tool file="BALL/SimilarityAnalyzer.xml"/>
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42 </section>
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43 <section id="section-id-Preparation" name="Preparation">
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44 <tool file="BALL/AddMissingAtoms.xml"/>
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45 <tool file="BALL/BindingDBCleaner.xml"/>
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46 <tool file="BALL/BondOrderAssigner.xml"/>
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47 <tool file="BALL/EvenSplit.xml"/>
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48 <tool file="BALL/ExtractProteinChains.xml"/>
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49 <tool file="BALL/Ligand3DGenerator.xml"/>
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50 <tool file="BALL/LigandFileSplitter.xml"/>
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51 <tool file="BALL/MolFilter.xml"/>
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52 <tool file="BALL/PDBCutter.xml"/>
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53 <tool file="BALL/PartialChargesCopy.xml"/>
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54 <tool file="BALL/PeptideBuilder.xml"/>
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55 <tool file="BALL/PropertyModifier.xml"/>
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56 <tool file="BALL/ProteinProtonator.xml"/>
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57 <tool file="BALL/RemoveWater.xml"/>
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58 <tool file="BALL/SeparateMolecules.xml"/>
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59 </section>
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60 <section id="section-id-Convert,combineandstore" name="Convert, combine and store">
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61 <tool file="BALL/Converter.xml"/>
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62 <tool file="BALL/DockResultMerger.xml"/>
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63 <tool file="BALL/MolCombine.xml"/>
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64 <tool file="BALL/MolDepict.xml"/>
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65 <tool file="BALL/PoseIndices2PDB.xml"/>
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66 <tool file="BALL/Trajectory2RigidTransformation.xml"/>
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67 <tool file="BALL/TrajectoryFile2PDBSplitter.xml"/>
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68 </section>
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69 <section id="section-id-QuEasy(QSAR)" name="QuEasy (QSAR)">
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70 <tool file="BALL/AutoModel.xml"/>
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71 <tool file="BALL/FeatureSelector.xml"/>
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72 <tool file="BALL/InputPartitioner.xml"/>
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73 <tool file="BALL/InputReader.xml"/>
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74 <tool file="BALL/ModelCreator.xml"/>
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75 <tool file="BALL/MolPredictor.xml"/>
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76 <tool file="BALL/Predictor.xml"/>
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77 <tool file="BALL/Validator.xml"/>
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78 </section>
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79 <section id="section-id-Chemoinformatics" name="Chemoinformatics">
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80 <tool file="BALL/FingerprintSimilarityClustering.xml"/>
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81 <tool file="BALL/FingerprintSimilaritySearch.xml"/>
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82 </section>
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83 <section id="section-id-Rescoring" name="Rescoring">
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84 <tool file="BALL/AntitargetRescorer.xml"/>
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85 <tool file="BALL/SimpleRescorer.xml"/>
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86 <tool file="BALL/TaGRes-train.xml"/>
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87 <tool file="BALL/TaGRes.xml"/>
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88 </section>
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89 </toolbox>
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