Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite/suite_config.xml @ 5:b7a89b15646f

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author marcel
date Tue, 12 Jul 2011 10:23:33 -0400
parents ff6df146c0d5
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4:02c8570cde57 5:b7a89b15646f
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>