Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.0/suite_config.xml @ 14:55c32b55c2c2
Uploaded Version 1.1
author | marcel |
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date | Thu, 12 Jan 2012 11:00:43 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.0/suite_config.xml Thu Jan 12 11:00:43 2012 -0500 @@ -0,0 +1,140 @@ +<suite id="CADDSuite_toolsuite" name="CADDSuite" version="1.1"> + +<description> +CADDSuite: A flexible and open framework for Computer-Aided Drug Design +</description> +<tool id="cadds_upload" name="Upload File" version="1.1.2"> + <description>from your computer</description> +</tool> +<tool id="antitargetrescorer" name="AntitargetRescorer" version="1.1"> + <description>rescore w/ anti-target dock-results</description> +</tool> +<tool id="automodel" name="AutoModel" version="1.1"> + <description>automatically find best QSAR model</description> +</tool> +<tool id="bindingdbcleaner" name="BindingDBCleaner" version="1.1"> + <description>fix bindingdb.org downloads</description> +</tool> +<tool id="combilibgenerator" name="CombiLibGenerator" version="1.1"> + <description>generate combinatorial lib</description> +</tool> +<tool id="constraintsfinder" name="ConstraintsFinder" version="1.1"> + <description>find strongly interacting residues</description> +</tool> +<tool id="converter" name="Converter" version="1.1"> + <description>interconvert molecular file-formats</description> +</tool> +<tool id="dbexporter" name="DBExporter" version="1.1 (ob)"> + <description>export molecules from data base</description> +</tool> +<tool id="dbimporter" name="DBImporter" version="1.1 (ob)"> + <description>import molecules into data base</description> +</tool> +<tool id="dockresultmerger" name="DockResultMerger" version="1.1"> + <description>merge docking output files</description> +</tool> +<tool id="evensplit" name="EvenSplit" version="1.1"> + <description>generate splits w/ equal property range</description> +</tool> +<tool id="featureselector" name="FeatureSelector" version="1.1"> + <description>run feature-selection on a QSAR model</description> +</tool> +<tool id="galaxyconfiggenerator" name="GalaxyConfigGenerator" version="1.1"> + <description>generate galaxy tool-config files</description> +</tool> +<tool id="gridbuilder" name="GridBuilder" version="1.1"> + <description>create score-grids for docking</description> +</tool> +<tool id="imeedydock" name="IMGDock" version="1.1"> + <description>Iterative Multi-Greedy Docking</description> +</tool> +<tool id="inputpartitioner" name="InputPartitioner" version="1.1"> + <description>split QSAR data set</description> +</tool> +<tool id="inputreader" name="InputReader" version="1.1"> + <description>generate QSAR data set</description> +</tool> +<tool id="interactionconstraintdefiner" name="InteractionConstraintDefiner" version="1.1"> + <description>define interaction constraint</description> +</tool> +<tool id="ligcheck" name="LigCheck" version="1.1"> + <description>check molecules for errors</description> +</tool> +<tool id="ligand3dgenerator" name="Ligand3DGenerator" version="1.1"> + <description>generate 3D coordinates for small molecules</description> +</tool> +<tool id="ligandfilesplitter" name="LigandFileSplitter" version="1.1"> + <description>split molecule files</description> +</tool> +<tool id="modelcreator" name="ModelCreator" version="1.1"> + <description>create a QSAR model</description> +</tool> +<tool id="molcombine" name="MolCombine" version="1.1"> + <description>combine molecular files</description> +</tool> +<tool id="moldepict" name="MolDepict" version="1.1"> + <description>create structure diagrams</description> +</tool> +<tool id="molfilter" name="MolFilter" version="0.9"> + <description>filter molecule files</description> +</tool> +<tool id="molpredictor" name="MolPredictor" version="1.1"> + <description>predict molecule activities with QSAR model</description> +</tool> +<tool id="pdbcutter" name="PDBCutter" version="1.1"> + <description>separate ligand and receptor</description> +</tool> +<tool id="pdbdownload" name="PDBDownload" version="1.1"> + <description>retrieve pdb-file from pdb.org</description> +</tool> +<tool id="partialchargescopy" name="PartialChargesCopy" version="1.1"> + <description>transfer part. charges between files</description> +</tool> +<tool id="pocketdetector" name="PocketDetector" version="1.1"> + <description>detect binding pocket</description> +</tool> +<tool id="predictor" name="Predictor" version="1.1"> + <description>predict activities with QSAR model</description> +</tool> +<tool id="propertymodifier" name="PropertyModifier" version="1.1"> + <description>modify molecule property tags</description> +</tool> +<tool id="propertyplotter" name="PropertyPlotter" version="1.1"> + <description>plot molecule properties</description> +</tool> +<tool id="proteincheck" name="ProteinCheck" version="1.1"> + <description>quality check for proteins structures</description> +</tool> +<tool id="proteinprotonator" name="ProteinProtonator" version="1.1"> + <description>protonate protein structures</description> +</tool> +<tool id="rmsdcalculator" name="RMSDCalculator" version="1.1"> + <description>calculate RMSD between poses</description> +</tool> +<tool id="scoreanalyzer" name="ScoreAnalyzer" version="1.1"> + <description>generate ROC or enrichment plots</description> +</tool> +<tool id="similarityanalyzer" name="SimilarityAnalyzer" version="0.9"> + <description>analyze similarity between molecule files</description> +</tool> +<tool id="simplerescorer" name="SimpleRescorer" version="1.1"> + <description>rescore docking results</description> +</tool> +<tool id="spatialconstraintdefiner" name="SpatialConstraintDefiner" version="1.1"> + <description>define spatial constraint</description> +</tool> +<tool id="tagres-train" name="TaGRes-train" version="1.1"> + <description>Target-specific Grid-Rescoring, training</description> +</tool> +<tool id="tagres" name="TaGRes" version="1.1"> + <description>Target-specific Grid-Rescoring</description> +</tool> +<tool id="validator" name="Validator" version="1.1"> + <description>evaluate quality of a QSAR model</description> +</tool> +<tool id="vendorfinder" name="VendorFinder" version="1.1"> + <description>search vendors for compounds</description> +</tool> +<tool id="waterfinder" name="WaterFinder" version="1.1"> + <description>find strongly bound waters</description> +</tool></suite>