view CADDSuite-1.6/suite_config.xml @ 8:dbb480e39d95 draft

Uploaded

<suite id="CADDSuite_toolsuite" name="CADDSuite" version="1.6">

<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="1.6">
    <description>rescore w/ anti-target dock-results</description>
</tool>
<tool id="automodel" name="AutoModel" version="1.6">
    <description>automatically find best QSAR model</description>
</tool>
<tool id="bindingdbcleaner" name="BindingDBCleaner" version="1.6">
    <description>fix bindingdb.org downloads</description>
</tool>
<tool id="combilibgenerator" name="CombiLibGenerator" version="1.6">
    <description>generate combinatorial lib</description>
</tool>
<tool id="constraintsfinder" name="ConstraintsFinder" version="1.6">
    <description>find strongly interacting residues</description>
</tool>
<tool id="converter" name="Converter" version="1.6">
    <description>interconvert molecular file-formats</description>
</tool>
<tool id="dbexporter" name="DBExporter" version="1.6 (ob)">
    <description>export molecules from data base</description>
</tool>
<tool id="dbimporter" name="DBImporter" version="1.6 (ob)">
    <description>import molecules into data base</description>
</tool>
<tool id="dockresultmerger" name="DockResultMerger" version="1.6">
    <description>merge docking output files</description>
</tool>
<tool id="evensplit" name="EvenSplit" version="1.6">
    <description>generate splits w/ equal property range</description>
</tool>
<tool id="featureselector" name="FeatureSelector" version="1.6">
    <description>run feature-selection on a QSAR model</description>
</tool>
<tool id="galaxyconfiggenerator" name="GalaxyConfigGenerator" version="1.6">
    <description>generate galaxy tool-config files</description>
</tool>
<tool id="gridbuilder" name="GridBuilder" version="1.6">
    <description>create score-grids for docking</description>
</tool>
<tool id="imeedydock" name="IMGDock" version="1.6">
    <description>Iterative Multi-Greedy Docking</description>
</tool>
<tool id="inputpartitioner" name="InputPartitioner" version="1.6">
    <description>split QSAR data set</description>
</tool>
<tool id="inputreader" name="InputReader" version="1.6">
    <description>generate QSAR data set</description>
</tool>
<tool id="interactionconstraintdefiner" name="InteractionConstraintDefiner" version="1.6">
    <description>define interaction constraint</description>
</tool>
<tool id="ligcheck" name="LigCheck" version="1.6">
    <description>check molecules for errors</description>
</tool>
<tool id="ligand3dgenerator" name="Ligand3DGenerator" version="1.6">
    <description>generate 3D coordinates for small molecules</description>
</tool>
<tool id="ligandfilesplitter" name="LigandFileSplitter" version="1.6">
    <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="1.6">
    <description>combine molecular files</description>
</tool>
<tool id="moldepict" name="MolDepict" version="1.6">
    <description>create structure diagrams</description>
</tool>
<tool id="molfilter" name="MolFilter" version="1.6">
    <description>filter molecule files</description>
</tool>
<tool id="molpredictor" name="MolPredictor" version="1.6">
    <description>predict molecule activities with QSAR model</description>
</tool>
<tool id="pdbcutter" name="PDBCutter" version="1.6">
    <description>separate ligand and receptor</description>
</tool>
<tool id="pdbdownload" name="PDBDownload" version="1.6">
    <description>retrieve pdb-file from pdb.org</description>
</tool>
<tool id="pocketcutter" name="PocketCutter" version="1.6">
    <description>cut binding pocket surface</description>
</tool>
<tool id="pocketdetector" name="PocketDetector" version="1.6">
    <description>detect binding pocket</description>
</tool>
<tool id="predictor" name="Predictor" version="1.6">
    <description>predict activities with QSAR model</description>
</tool>
<tool id="propertymodifier" name="PropertyModifier" version="1.6">
    <description>modify molecule property tags</description>
</tool>
<tool id="propertyplotter" name="PropertyPlotter" version="1.6">
    <description>plot molecule properties</description>
</tool>
<tool id="proteincheck" name="ProteinCheck" version="1.6">
    <description>quality check for proteins structures</description>
</tool>
<tool id="proteinprotonator" name="ProteinProtonator" version="1.6">
    <description>protonate protein structures</description>
</tool>
<tool id="rmsdcalculator" name="RMSDCalculator" version="1.6">
    <description>calculate RMSD between poses</description>
</tool>
<tool id="scoreanalyzer" name="ScoreAnalyzer" version="1.6">
    <description>generate ROC or enrichment plots</description>
</tool>
<tool id="similarityanalyzer" name="SimilarityAnalyzer" version="1.6">
    <description>analyze similarity between molecule files</description>
</tool>
<tool id="simplerescorer" name="SimpleRescorer" version="1.6">
    <description>rescore docking results</description>
</tool>
<tool id="spatialconstraintdefiner" name="SpatialConstraintDefiner" version="1.6">
    <description>define spatial constraint</description>
</tool>
<tool id="surfacematcher" name="SurfaceMatcher" version="1.6">
    <description>match two protein surfaces onto each other</description>
</tool>
<tool id="tagres-train" name="TaGRes-train" version="1.6">
    <description>Target-specific Grid-Rescoring, training</description>
</tool>
<tool id="tagres" name="TaGRes" version="1.6">
    <description>Target-specific Grid-Rescoring</description>
</tool>
<tool id="validator" name="Validator" version="1.6">
    <description>evaluate quality of a QSAR model</description>
</tool>
<tool id="vendorfinder" name="VendorFinder" version="1.6">
    <description>search vendors for compounds</description>
</tool>
<tool id="waterfinder" name="WaterFinder" version="1.6">
    <description>find strongly bound waters</description>
</tool></suite>