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<?xml version="1.0"?>
<toolbox>
<section name="Get/Edit Data" id="Get Data">
<tool file="data_source/upload.xml"/>
<tool file="BALL/PDBDownload.xml"/>
<tool file="BALL/MolecularFileConverter.xml"/>
<tool file="BALL/Split2ConnectedComponents.xml"/>
<tool file="BALL/PDBCutter.xml"/>
<tool file="BALL/LigandFileSplitter.xml"/>
<tool file="BALL/MolCombine.xml"/>
<tool file="BALL/EvenSplit.xml"/>
<tool file="BALL/MolFilter.xml"/>
<tool file="BALL/CombiLibGenerator.xml"/>
<tool file="BALL/DBImporter.xml"/>
<tool file="BALL/DBExporter.xml"/>
<tool file="BALL/VendorFinder.xml"/>
</section>
<section name="Structure Creation" id="Structure Creation">
<tool file="BALL/PeptideBuilder.xml"/>
<tool file="BALL-NMR/CreateFromSmiles-galaxy.xml"/>
<tool file="BALL/CrystalGenerator.xml"/>
</section>
<section name="Preparation" id="Preparation">
<!--tool file="BALL/Converter.xml"/-->
<tool file="BALL/AddMissingAtoms.xml"/>
<tool file="BALL/ProteinProtonator.xml"/>
<tool file="BALL/BondOrderAssigner.xml"/>
<tool file="BALL/Ligand3DGenerator.xml"/>
<tool file="BALL/WaterFinder.xml"/>
<tool file="BALL/PartialChargesCopy.xml"/>
<tool file="BALL/PropertyModifier.xml"/>
<tool file="BALL/BindingDBCleaner.xml"/>
</section>
<section name="BOA Constructor" id="BOA Constructor">
<tool file="BALL/MolecularFileConverter.xml"/>
<tool file="BALL/BondOrderAssigner.xml"/>
<tool file="BALL/Split2ConnectedComponents.xml"/>
</section>
<section name="Graph/Display Molecules" id="plots">
<tool file="BALL-NMR/VisualizeStructureDiagram-galaxy.xml"/>
<!-- tool file="BALL/MolDepict.xml"/-->
<!-- tool file="BALL/GenerateXML3D.xml"/-->
</section>
<section name="Checks and evaluations" id="Checks and evaluations">
<tool file="BALL/LigCheck.xml"/>
<tool file="BALL/ProteinCheck.xml"/>
</section>
<section name="Analysis" id="Analysis">
<tool file="BALL/PropertyPlotter.xml"/>
<tool file="BALL/PDBRMSDCalculator.xml"/>
<tool file="BALL/RMSDCalculator.xml"/>
<tool file="BALL/ScoreAnalyzer.xml"/>
<tool file="BALL/SimilarityAnalyzer.xml"/>
</section>
<section name="Docking" id="Docking">
<tool file="BALL/DockResultMerger.xml"/>
<tool file="BALL/PocketDetector.xml"/>
<tool file="BALL/IMGDock.xml"/>
<tool file="BALL/GridBuilder.xml"/>
<tool file="BALL/ConstraintsFinder.xml"/>
<tool file="BALL/InteractionConstraintDefiner.xml"/>
<tool file="BALL/SpatialConstraintDefiner.xml"/>
</section>
<section name="Rescoring" id="Rescoring">
<tool file="BALL/TaGRes.xml"/>
<tool file="BALL/TaGRes-train.xml"/>
<tool file="BALL/AntitargetRescorer.xml"/>
<tool file="BALL/SimpleRescorer.xml"/>
<tool file="BALL/SLICK.xml"/>
</section>
<section name="NMR NightShift" id="NMR">
<tool file="BALL-NMR/FeatureGenerator-galaxy.xml"/>
<tool file="BALL-NMR/DownloadNMRPredictData-galaxy.xml"/>
<tool file="BALL-NMR/RestrictPDB2BMRBMapping-galaxy.xml"/>
<tool file="BALL-NMR/ComputeNMRDescriptorDB-galaxy.xml"/>
<tool file="BALL-NMR/TrainNMRShiftModel-galaxy.xml"/>
<tool file="BALL-NMR/PredictNMRShifts-galaxy.xml"/>
<tool file="BALL-NMR/Spinster-galaxy.xml"/>
</section>
<section name="Clustering" id="Clustering">
<tool file="BALL/Trajectory2RigidTransformation.xml"/>
<tool file="BALL/PDBRMSDCalculator.xml"/>
<tool file="BALL/DockPoseClustering.xml"/>
<tool file="BALL/ExtractClustersFromWardTree.xml"/>
<tool file="BALL/TrajectoryFile2PDBSplitter.xml"/>
<tool file="BALL/PoseIndices2PDB.xml"/>
</section>
<section name="QuEasy (QSAR)" id="QuEasy (QSAR)">
<tool file="BALL/FeatureSelector.xml"/>
<tool file="BALL/InputReader.xml"/>
<tool file="BALL/Predictor.xml"/>
<tool file="BALL/AutoModel.xml"/>
<tool file="BALL/InputPartitioner.xml"/>
<tool file="BALL/Validator.xml"/>
<tool file="BALL/MolPredictor.xml"/>
<tool file="BALL/ModelCreator.xml"/>
</section>
<section name="Chemoinformatics" id="Chemoinformatics">
<tool file="BALL/FingerprintSimilaritySearch.xml"/>
<tool file="BALL/FingerprintSimilarityClustering.xml"/>
</section>
<!--section name="DEFAULT" id="DEFAULT">
<tool file="BALL/GalaxyConfigGenerator.xml"/>
-->
<!--
</section>
<section name="FASTA manipulation" id="fasta_manipulation">
<tool file="fasta_tools/fasta_compute_length.xml" />
<tool file="fasta_tools/fasta_filter_by_length.xml" />
<tool file="fasta_tools/fasta_concatenate_by_species.xml" />
<tool file="fasta_tools/fasta_to_tabular.xml" />
<tool file="fasta_tools/tabular_to_fasta.xml" />
<tool file="fastx_toolkit/fasta_formatter.xml" />
<tool file="fastx_toolkit/fasta_nucleotide_changer.xml" />
<tool file="fastx_toolkit/fastx_collapser.xml" />
</section>
-->
</toolbox>
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