Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite/suite_config.xml @ 1:867bf9f815a0

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author g2cmnty@test-web1.g2.bx.psu.edu
date Sun, 26 Jun 2011 13:45:14 -0400
parents bac3c274238f
children
comparison
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0:bac3c274238f 1:867bf9f815a0
1 <suite id="CADDSuite_Linux_x86_64" name="CADDSuite (Linux x86-64)" version="0.93"> 1 <suite id="CADDSuite_toolsuite" name="CADDSuite" version="0.94">
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 6 <tool id="cadds_upload" name="Upload File" version="1.1.2">
7 <tool id="antitargetrescorer" name="AntitargetRescorer" version="0.93"> 7 <description>from your computer</description>
8 </tool>
9 <tool id="antitargetrescorer" name="AntitargetRescorer" version="0.94">
8 <description>rescore w/ anti-target dock-results</description> 10 <description>rescore w/ anti-target dock-results</description>
9 </tool> 11 </tool>
10 <tool name="Upload File" id="upload1" version="1.1.2"> 12 <tool id="bindingdbcleaner" name="BindingDBCleaner" version="0.94">
11 <description>upload a file from your computer</description>
12 </tool>
13 <tool id="bindingdbcleaner" name="BindingDBCleaner" version="0.93">
14 <description>fix bindingdb.org downloads</description> 13 <description>fix bindingdb.org downloads</description>
15 </tool> 14 </tool>
16 <tool id="combilibgenerator" name="CombiLibGenerator" version="0.93"> 15 <tool id="combilibgenerator" name="CombiLibGenerator" version="0.94">
17 <description>generate combinatorial lib</description> 16 <description>generate combinatorial lib</description>
18 </tool> 17 </tool>
19 <tool id="constraintsfinder" name="ConstraintsFinder" version="0.93"> 18 <tool id="constraintsfinder" name="ConstraintsFinder" version="0.94">
20 <description>find strongly interacting residues</description> 19 <description>find strongly interacting residues</description>
21 </tool> 20 </tool>
22 <tool id="converter" name="Converter" version="0.93"> 21 <tool id="converter" name="Converter" version="0.94">
23 <description>interconvert molecular file-formats</description> 22 <description>interconvert molecular file-formats</description>
24 </tool> 23 </tool>
25 <tool id="dbexporter" name="DBExporter" version="0.93 (ob)"> 24 <tool id="dbexporter" name="DBExporter" version="0.94 (ob)">
26 <description>export molecules from data base</description> 25 <description>export molecules from data base</description>
27 </tool> 26 </tool>
28 <tool id="dbimporter" name="DBImporter" version="0.93 (ob)"> 27 <tool id="dbimporter" name="DBImporter" version="0.94 (ob)">
29 <description>import molecules into data base</description> 28 <description>import molecules into data base</description>
30 </tool> 29 </tool>
31 <tool id="dockresultmerger" name="DockResultMerger" version="0.93"> 30 <tool id="dockresultmerger" name="DockResultMerger" version="0.94">
32 <description>merge docking output files</description> 31 <description>merge docking output files</description>
33 </tool> 32 </tool>
34 <tool id="evensplit" name="EvenSplit" version="0.93"> 33 <tool id="evensplit" name="EvenSplit" version="0.94">
35 <description>generate splits w/ equal property range</description> 34 <description>generate splits w/ equal property range</description>
36 </tool> 35 </tool>
37 <tool id="galaxyconfiggenerator" name="GalaxyConfigGenerator" version="0.93"> 36 <tool id="galaxyconfiggenerator" name="GalaxyConfigGenerator" version="0.94">
38 <description>generate galaxy tool-config files</description> 37 <description>generate galaxy tool-config files</description>
39 </tool> 38 </tool>
40 <tool id="gridbuilder" name="GridBuilder" version="0.93"> 39 <tool id="gridbuilder" name="GridBuilder" version="0.94">
41 <description>create score-grids for docking</description> 40 <description>create score-grids for docking</description>
42 </tool> 41 </tool>
43 <tool id="imeedydock" name="IMeedyDock" version="0.93"> 42 <tool id="imeedydock" name="IMGDock" version="0.94">
44 <description>Iterative Multi-Greedy Docking</description> 43 <description>Iterative Multi-Greedy Docking</description>
45 </tool> 44 </tool>
46 <tool id="ligcheck" name="LigCheck" version="0.93"> 45 <tool id="interactionconstraintdefiner" name="InteractionConstraintDefiner" version="0.94">
46 <description>define interaction constraint</description>
47 </tool>
48 <tool id="ligcheck" name="LigCheck" version="0.94">
47 <description>check molecules for errors</description> 49 <description>check molecules for errors</description>
48 </tool> 50 </tool>
49 <tool id="ligand3dgenerator" name="Ligand3DGenerator" version="0.93"> 51 <tool id="ligand3dgenerator" name="Ligand3DGenerator" version="0.94">
50 <description>generate 3D coordinates for small molecules</description> 52 <description>generate 3D coordinates for small molecules</description>
51 </tool> 53 </tool>
52 <tool id="ligandfilesplitter" name="LigandFileSplitter" version="0.93"> 54 <tool id="ligandfilesplitter" name="LigandFileSplitter" version="0.94">
53 <description>split molecule files</description> 55 <description>split molecule files</description>
54 </tool> 56 </tool>
55 <tool id="molcombine" name="MolCombine" version="0.93"> 57 <tool id="molcombine" name="MolCombine" version="0.94">
56 <description>combine molecular files</description> 58 <description>combine molecular files</description>
57 </tool> 59 </tool>
58 <tool id="moldepict" name="MolDepict" version="0.93"> 60 <tool id="moldepict" name="MolDepict" version="0.94">
59 <description>create structure diagrams</description> 61 <description>create structure diagrams</description>
60 </tool> 62 </tool>
61 <tool id="molfilter" name="MolFilter" version="0.9"> 63 <tool id="molfilter" name="MolFilter" version="0.9">
62 <description>filter molecule files</description> 64 <description>filter molecule files</description>
63 </tool> 65 </tool>
64 <tool id="pdbcutter" name="PDBCutter" version="0.93"> 66 <tool id="pdbcutter" name="PDBCutter" version="0.94">
65 <description>separate ligand and receptor</description> 67 <description>separate ligand and receptor</description>
66 </tool> 68 </tool>
67 <tool id="pdbdownload" name="PDBDownload" version="0.93"> 69 <tool id="pdbdownload" name="PDBDownload" version="0.94">
68 <description>retrieve pdb-file from pdb.org</description> 70 <description>retrieve pdb-file from pdb.org</description>
69 </tool> 71 </tool>
70 <tool id="partialchargescopy" name="PartialChargesCopy" version="0.93"> 72 <tool id="partialchargescopy" name="PartialChargesCopy" version="0.94">
71 <description>transfer part. charges between files</description> 73 <description>transfer part. charges between files</description>
72 </tool> 74 </tool>
73 <tool id="pocketdetector" name="PocketDetector" version="0.93"> 75 <tool id="pocketdetector" name="PocketDetector" version="0.94">
74 <description>detect binding pocket</description> 76 <description>detect binding pocket</description>
75 </tool> 77 </tool>
76 <tool id="propertymodifier" name="PropertyModifier" version="0.93"> 78 <tool id="propertymodifier" name="PropertyModifier" version="0.94">
77 <description>modify molecule property tags</description> 79 <description>modify molecule property tags</description>
78 </tool> 80 </tool>
79 <tool id="propertyplotter" name="PropertyPlotter" version="0.93"> 81 <tool id="propertyplotter" name="PropertyPlotter" version="0.94">
80 <description>plot molecule properties</description> 82 <description>plot molecule properties</description>
81 </tool> 83 </tool>
82 <tool id="proteincheck" name="ProteinCheck" version="0.93"> 84 <tool id="proteincheck" name="ProteinCheck" version="0.94">
83 <description>quality check for proteins structures</description> 85 <description>quality check for proteins structures</description>
84 </tool> 86 </tool>
85 <tool id="proteinprotonator" name="ProteinProtonator" version="0.93"> 87 <tool id="proteinprotonator" name="ProteinProtonator" version="0.94">
86 <description>protonate protein structures</description> 88 <description>protonate protein structures</description>
87 </tool> 89 </tool>
88 <tool id="rmsdcalculator" name="RMSDCalculator" version="0.93"> 90 <tool id="rmsdcalculator" name="RMSDCalculator" version="0.94">
89 <description>calculate RMSD between poses</description> 91 <description>calculate RMSD between poses</description>
90 </tool> 92 </tool>
91 <tool id="scoreanalyzer" name="ScoreAnalyzer" version="0.93"> 93 <tool id="scoreanalyzer" name="ScoreAnalyzer" version="0.94">
92 <description>generate ROC or enrichment plots</description> 94 <description>generate ROC or enrichment plots</description>
93 </tool> 95 </tool>
94 <tool id="similarityanalyzer" name="SimilarityAnalyzer" version="0.9"> 96 <tool id="similarityanalyzer" name="SimilarityAnalyzer" version="0.9">
95 <description>analyze similarity between molecule files</description> 97 <description>analyze similarity between molecule files</description>
96 </tool> 98 </tool>
97 <tool id="simplerescorer" name="SimpleRescorer" version="0.93"> 99 <tool id="simplerescorer" name="SimpleRescorer" version="0.94">
98 <description>rescore docking results</description> 100 <description>rescore docking results</description>
99 </tool> 101 </tool>
100 <tool id="tagres-train" name="TaGRes-train" version="0.93"> 102 <tool id="spatialconstraintdefiner" name="SpatialConstraintDefiner" version="0.94">
103 <description>define spatial constraint</description>
104 </tool>
105 <tool id="tagres-train" name="TaGRes-train" version="0.94">
101 <description>Target-specific Grid-Rescoring, training</description> 106 <description>Target-specific Grid-Rescoring, training</description>
102 </tool> 107 </tool>
103 <tool id="tagres" name="TaGRes" version="0.93"> 108 <tool id="tagres" name="TaGRes" version="0.94">
104 <description>Target-specific Grid-Rescoring</description> 109 <description>Target-specific Grid-Rescoring</description>
105 </tool> 110 </tool>
106 <tool id="vendorfinder" name="VendorFinder" version="0.93"> 111 <tool id="vendorfinder" name="VendorFinder" version="0.94">
107 <description>search vendors for compounds</description> 112 <description>search vendors for compounds</description>
108 </tool> 113 </tool>
109 <tool id="waterfinder" name="WaterFinder" version="0.93"> 114 <tool id="waterfinder" name="WaterFinder" version="0.94">
110 <description>find strongly bound waters</description> 115 <description>find strongly bound waters</description>
111 </tool> 116 </tool>
112 <tool id="automodel" name="AutoModel" version="1.1"> 117 <tool id="automodel" name="AutoModel" version="1.1">
113 <description>automatically find best QSAR model</description> 118 <description>automatically find best QSAR model</description>
114 </tool> 119 </tool>