Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite/suite_config.xml @ 5:b7a89b15646f
Uploaded
| author | marcel |
|---|---|
| date | Tue, 12 Jul 2011 10:23:33 -0400 |
| parents | ff6df146c0d5 |
| children |
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| 4:02c8570cde57 | 5:b7a89b15646f |
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| 1 <suite id="CADDSuite_toolsuite" name="CADDSuite" version="0.94"> | 1 <suite id="CADDSuite_toolsuite" name="CADDSuite" version="0.95"> |
| 2 | 2 |
| 3 <description> | 3 <description> |
| 4 CADDSuite: A flexible and open framework for Computer-Aided Drug Design | 4 CADDSuite: A flexible and open framework for Computer-Aided Drug Design |
| 5 </description> | 5 </description> |
| 6 <tool id="cadds_upload" name="Upload File" version="1.1.2"> | 6 <tool id="cadds_upload" name="Upload File" version="1.1.2"> |
| 7 <description>from your computer</description> | 7 <description>from your computer</description> |
| 8 </tool> | 8 </tool> |
| 9 <tool id="antitargetrescorer" name="AntitargetRescorer" version="0.94"> | 9 <tool id="antitargetrescorer" name="AntitargetRescorer" version="0.95"> |
| 10 <description>rescore w/ anti-target dock-results</description> | 10 <description>rescore w/ anti-target dock-results</description> |
| 11 </tool> | 11 </tool> |
| 12 <tool id="bindingdbcleaner" name="BindingDBCleaner" version="0.94"> | 12 <tool id="automodel" name="AutoModel" version="0.95"> |
| 13 <description>automatically find best QSAR model</description> | |
| 14 </tool> | |
| 15 <tool id="bindingdbcleaner" name="BindingDBCleaner" version="0.95"> | |
| 13 <description>fix bindingdb.org downloads</description> | 16 <description>fix bindingdb.org downloads</description> |
| 14 </tool> | 17 </tool> |
| 15 <tool id="combilibgenerator" name="CombiLibGenerator" version="0.94"> | 18 <tool id="combilibgenerator" name="CombiLibGenerator" version="0.95"> |
| 16 <description>generate combinatorial lib</description> | 19 <description>generate combinatorial lib</description> |
| 17 </tool> | 20 </tool> |
| 18 <tool id="constraintsfinder" name="ConstraintsFinder" version="0.94"> | 21 <tool id="constraintsfinder" name="ConstraintsFinder" version="0.95"> |
| 19 <description>find strongly interacting residues</description> | 22 <description>find strongly interacting residues</description> |
| 20 </tool> | 23 </tool> |
| 21 <tool id="converter" name="Converter" version="0.94"> | 24 <tool id="converter" name="Converter" version="0.95"> |
| 22 <description>interconvert molecular file-formats</description> | 25 <description>interconvert molecular file-formats</description> |
| 23 </tool> | 26 </tool> |
| 24 <tool id="dbexporter" name="DBExporter" version="0.94 (ob)"> | 27 <tool id="dbexporter" name="DBExporter" version="0.95 (ob)"> |
| 25 <description>export molecules from data base</description> | 28 <description>export molecules from data base</description> |
| 26 </tool> | 29 </tool> |
| 27 <tool id="dbimporter" name="DBImporter" version="0.94 (ob)"> | 30 <tool id="dbimporter" name="DBImporter" version="0.95 (ob)"> |
| 28 <description>import molecules into data base</description> | 31 <description>import molecules into data base</description> |
| 29 </tool> | 32 </tool> |
| 30 <tool id="dockresultmerger" name="DockResultMerger" version="0.94"> | 33 <tool id="dockresultmerger" name="DockResultMerger" version="0.95"> |
| 31 <description>merge docking output files</description> | 34 <description>merge docking output files</description> |
| 32 </tool> | 35 </tool> |
| 33 <tool id="evensplit" name="EvenSplit" version="0.94"> | 36 <tool id="evensplit" name="EvenSplit" version="0.95"> |
| 34 <description>generate splits w/ equal property range</description> | 37 <description>generate splits w/ equal property range</description> |
| 35 </tool> | 38 </tool> |
| 36 <tool id="galaxyconfiggenerator" name="GalaxyConfigGenerator" version="0.94"> | 39 <tool id="featureselector" name="FeatureSelector" version="0.95"> |
| 40 <description>run feature-selection on a QSAR model</description> | |
| 41 </tool> | |
| 42 <tool id="galaxyconfiggenerator" name="GalaxyConfigGenerator" version="0.95"> | |
| 37 <description>generate galaxy tool-config files</description> | 43 <description>generate galaxy tool-config files</description> |
| 38 </tool> | 44 </tool> |
| 39 <tool id="gridbuilder" name="GridBuilder" version="0.94"> | 45 <tool id="gridbuilder" name="GridBuilder" version="0.95"> |
| 40 <description>create score-grids for docking</description> | 46 <description>create score-grids for docking</description> |
| 41 </tool> | 47 </tool> |
| 42 <tool id="imeedydock" name="IMGDock" version="0.94"> | 48 <tool id="imeedydock" name="IMGDock" version="0.95"> |
| 43 <description>Iterative Multi-Greedy Docking</description> | 49 <description>Iterative Multi-Greedy Docking</description> |
| 44 </tool> | 50 </tool> |
| 45 <tool id="interactionconstraintdefiner" name="InteractionConstraintDefiner" version="0.94"> | 51 <tool id="inputpartitioner" name="InputPartitioner" version="0.95"> |
| 52 <description>split QSAR data set</description> | |
| 53 </tool> | |
| 54 <tool id="inputreader" name="InputReader" version="0.95"> | |
| 55 <description>generate QSAR data set</description> | |
| 56 </tool> | |
| 57 <tool id="interactionconstraintdefiner" name="InteractionConstraintDefiner" version="0.95"> | |
| 46 <description>define interaction constraint</description> | 58 <description>define interaction constraint</description> |
| 47 </tool> | 59 </tool> |
| 48 <tool id="ligcheck" name="LigCheck" version="0.94"> | 60 <tool id="ligcheck" name="LigCheck" version="0.95"> |
| 49 <description>check molecules for errors</description> | 61 <description>check molecules for errors</description> |
| 50 </tool> | 62 </tool> |
| 51 <tool id="ligand3dgenerator" name="Ligand3DGenerator" version="0.94"> | 63 <tool id="ligand3dgenerator" name="Ligand3DGenerator" version="0.95"> |
| 52 <description>generate 3D coordinates for small molecules</description> | 64 <description>generate 3D coordinates for small molecules</description> |
| 53 </tool> | 65 </tool> |
| 54 <tool id="ligandfilesplitter" name="LigandFileSplitter" version="0.94"> | 66 <tool id="ligandfilesplitter" name="LigandFileSplitter" version="0.95"> |
| 55 <description>split molecule files</description> | 67 <description>split molecule files</description> |
| 56 </tool> | 68 </tool> |
| 57 <tool id="molcombine" name="MolCombine" version="0.94"> | 69 <tool id="modelcreator" name="ModelCreator" version="1.1"> |
| 70 <description>create a QSAR model</description> | |
| 71 </tool> | |
| 72 <tool id="molcombine" name="MolCombine" version="0.95"> | |
| 58 <description>combine molecular files</description> | 73 <description>combine molecular files</description> |
| 59 </tool> | 74 </tool> |
| 60 <tool id="moldepict" name="MolDepict" version="0.94"> | 75 <tool id="moldepict" name="MolDepict" version="0.95"> |
| 61 <description>create structure diagrams</description> | 76 <description>create structure diagrams</description> |
| 62 </tool> | 77 </tool> |
| 63 <tool id="molfilter" name="MolFilter" version="0.9"> | 78 <tool id="molfilter" name="MolFilter" version="0.9"> |
| 64 <description>filter molecule files</description> | 79 <description>filter molecule files</description> |
| 65 </tool> | 80 </tool> |
| 66 <tool id="pdbcutter" name="PDBCutter" version="0.94"> | 81 <tool id="molpredictor" name="MolPredictor" version="0.95"> |
| 82 <description>predict molecule activities with QSAR model</description> | |
| 83 </tool> | |
| 84 <tool id="pdbcutter" name="PDBCutter" version="0.95"> | |
| 67 <description>separate ligand and receptor</description> | 85 <description>separate ligand and receptor</description> |
| 68 </tool> | 86 </tool> |
| 69 <tool id="pdbdownload" name="PDBDownload" version="0.94"> | 87 <tool id="pdbdownload" name="PDBDownload" version="0.95"> |
| 70 <description>retrieve pdb-file from pdb.org</description> | 88 <description>retrieve pdb-file from pdb.org</description> |
| 71 </tool> | 89 </tool> |
| 72 <tool id="partialchargescopy" name="PartialChargesCopy" version="0.94"> | 90 <tool id="partialchargescopy" name="PartialChargesCopy" version="0.95"> |
| 73 <description>transfer part. charges between files</description> | 91 <description>transfer part. charges between files</description> |
| 74 </tool> | 92 </tool> |
| 75 <tool id="pocketdetector" name="PocketDetector" version="0.94"> | 93 <tool id="pocketdetector" name="PocketDetector" version="0.95"> |
| 76 <description>detect binding pocket</description> | 94 <description>detect binding pocket</description> |
| 77 </tool> | 95 </tool> |
| 78 <tool id="propertymodifier" name="PropertyModifier" version="0.94"> | 96 <tool id="predictor" name="Predictor" version="0.95"> |
| 97 <description>predict activities with QSAR model</description> | |
| 98 </tool> | |
| 99 <tool id="propertymodifier" name="PropertyModifier" version="0.95"> | |
| 79 <description>modify molecule property tags</description> | 100 <description>modify molecule property tags</description> |
| 80 </tool> | 101 </tool> |
| 81 <tool id="propertyplotter" name="PropertyPlotter" version="0.94"> | 102 <tool id="propertyplotter" name="PropertyPlotter" version="0.95"> |
| 82 <description>plot molecule properties</description> | 103 <description>plot molecule properties</description> |
| 83 </tool> | 104 </tool> |
| 84 <tool id="proteincheck" name="ProteinCheck" version="0.94"> | 105 <tool id="proteincheck" name="ProteinCheck" version="0.95"> |
| 85 <description>quality check for proteins structures</description> | 106 <description>quality check for proteins structures</description> |
| 86 </tool> | 107 </tool> |
| 87 <tool id="proteinprotonator" name="ProteinProtonator" version="0.94"> | 108 <tool id="proteinprotonator" name="ProteinProtonator" version="0.95"> |
| 88 <description>protonate protein structures</description> | 109 <description>protonate protein structures</description> |
| 89 </tool> | 110 </tool> |
| 90 <tool id="rmsdcalculator" name="RMSDCalculator" version="0.94"> | 111 <tool id="rmsdcalculator" name="RMSDCalculator" version="0.95"> |
| 91 <description>calculate RMSD between poses</description> | 112 <description>calculate RMSD between poses</description> |
| 92 </tool> | 113 </tool> |
| 93 <tool id="scoreanalyzer" name="ScoreAnalyzer" version="0.94"> | 114 <tool id="scoreanalyzer" name="ScoreAnalyzer" version="0.95"> |
| 94 <description>generate ROC or enrichment plots</description> | 115 <description>generate ROC or enrichment plots</description> |
| 95 </tool> | 116 </tool> |
| 96 <tool id="similarityanalyzer" name="SimilarityAnalyzer" version="0.9"> | 117 <tool id="similarityanalyzer" name="SimilarityAnalyzer" version="0.9"> |
| 97 <description>analyze similarity between molecule files</description> | 118 <description>analyze similarity between molecule files</description> |
| 98 </tool> | 119 </tool> |
| 99 <tool id="simplerescorer" name="SimpleRescorer" version="0.94"> | 120 <tool id="simplerescorer" name="SimpleRescorer" version="0.95"> |
| 100 <description>rescore docking results</description> | 121 <description>rescore docking results</description> |
| 101 </tool> | 122 </tool> |
| 102 <tool id="spatialconstraintdefiner" name="SpatialConstraintDefiner" version="0.94"> | 123 <tool id="spatialconstraintdefiner" name="SpatialConstraintDefiner" version="0.95"> |
| 103 <description>define spatial constraint</description> | 124 <description>define spatial constraint</description> |
| 104 </tool> | 125 </tool> |
| 105 <tool id="tagres-train" name="TaGRes-train" version="0.94"> | 126 <tool id="tagres-train" name="TaGRes-train" version="0.95"> |
| 106 <description>Target-specific Grid-Rescoring, training</description> | 127 <description>Target-specific Grid-Rescoring, training</description> |
| 107 </tool> | 128 </tool> |
| 108 <tool id="tagres" name="TaGRes" version="0.94"> | 129 <tool id="tagres" name="TaGRes" version="0.95"> |
| 109 <description>Target-specific Grid-Rescoring</description> | 130 <description>Target-specific Grid-Rescoring</description> |
| 110 </tool> | 131 </tool> |
| 111 <tool id="vendorfinder" name="VendorFinder" version="0.94"> | 132 <tool id="validator" name="Validator" version="0.95"> |
| 133 <description>evaluate quality of a QSAR model</description> | |
| 134 </tool> | |
| 135 <tool id="vendorfinder" name="VendorFinder" version="0.95"> | |
| 112 <description>search vendors for compounds</description> | 136 <description>search vendors for compounds</description> |
| 113 </tool> | 137 </tool> |
| 114 <tool id="waterfinder" name="WaterFinder" version="0.94"> | 138 <tool id="waterfinder" name="WaterFinder" version="0.95"> |
| 115 <description>find strongly bound waters</description> | 139 <description>find strongly bound waters</description> |
| 116 </tool> | |
| 117 <tool id="automodel" name="AutoModel" version="1.1"> | |
| 118 <description>automatically find best QSAR model</description> | |
| 119 </tool> | |
| 120 <tool id="featureselector" name="FeatureSelector" version="1.1"> | |
| 121 <description>run feature-selection on a QSAR model</description> | |
| 122 </tool> | |
| 123 <tool id="inputpartitioner" name="InputPartitioner" version="1.1"> | |
| 124 <description>split QSAR data set</description> | |
| 125 </tool> | |
| 126 <tool id="inputreader" name="InputReader" version="1.1"> | |
| 127 <description>generate QSAR data set</description> | |
| 128 </tool> | |
| 129 <tool id="modelcreator" name="ModelCreator" version="1.1"> | |
| 130 <description>create a QSAR model</description> | |
| 131 </tool> | |
| 132 <tool id="molpredictor" name="MolPredictor" version="1.1"> | |
| 133 <description>predict molecule activities with QSAR model</description> | |
| 134 </tool> | |
| 135 <tool id="predictor" name="Predictor" version="1.1"> | |
| 136 <description>predict activities with QSAR model</description> | |
| 137 </tool> | |
| 138 <tool id="validator" name="Validator" version="1.1"> | |
| 139 <description>evaluate quality of a QSAR model</description> | |
| 140 </tool></suite> | 140 </tool></suite> |