|
5
|
1 <suite id="CADDSuite_toolsuite" name="CADDSuite" version="1.0.1">
|
|
|
2
|
|
|
3 <description>
|
|
|
4 CADDSuite: A flexible and open framework for Computer-Aided Drug Design
|
|
|
5 </description>
|
|
|
6 <tool id="cadds_upload" name="Upload File" version="1.1.2">
|
|
|
7 <description>from your computer</description>
|
|
|
8 </tool>
|
|
|
9
|
|
|
10 <tool id="antitargetrescorer" name="AntitargetRescorer" version="1.0.1">
|
|
|
11 <description>rescore w/ anti-target dock-results</description>
|
|
|
12 </tool>
|
|
|
13 <tool id="automodel" name="AutoModel" version="1.0.1">
|
|
|
14 <description>automatically find best QSAR model</description>
|
|
|
15 </tool>
|
|
|
16 <tool id="bindingdbcleaner" name="BindingDBCleaner" version="1.0.1">
|
|
|
17 <description>fix bindingdb.org downloads</description>
|
|
|
18 </tool>
|
|
|
19 <tool id="combilibgenerator" name="CombiLibGenerator" version="1.0.1">
|
|
|
20 <description>generate combinatorial lib</description>
|
|
|
21 </tool>
|
|
|
22 <tool id="constraintsfinder" name="ConstraintsFinder" version="1.0.1">
|
|
|
23 <description>find strongly interacting residues</description>
|
|
|
24 </tool>
|
|
|
25 <tool id="converter" name="Converter" version="1.0.1">
|
|
|
26 <description>interconvert molecular file-formats</description>
|
|
|
27 </tool>
|
|
|
28 <tool id="dbexporter" name="DBExporter" version="1.0.1 (ob)">
|
|
|
29 <description>export molecules from data base</description>
|
|
|
30 </tool>
|
|
|
31 <tool id="dbimporter" name="DBImporter" version="1.0.1 (ob)">
|
|
|
32 <description>import molecules into data base</description>
|
|
|
33 </tool>
|
|
|
34 <tool id="dockresultmerger" name="DockResultMerger" version="1.0.1">
|
|
|
35 <description>merge docking output files</description>
|
|
|
36 </tool>
|
|
|
37 <tool id="evensplit" name="EvenSplit" version="1.0.1">
|
|
|
38 <description>generate splits w/ equal property range</description>
|
|
|
39 </tool>
|
|
|
40 <tool id="featureselector" name="FeatureSelector" version="1.0.1">
|
|
|
41 <description>run feature-selection on a QSAR model</description>
|
|
|
42 </tool>
|
|
|
43 <tool id="galaxyconfiggenerator" name="GalaxyConfigGenerator" version="1.0.1">
|
|
|
44 <description>generate galaxy tool-config files</description>
|
|
|
45 </tool>
|
|
|
46 <tool id="gridbuilder" name="GridBuilder" version="1.0.1">
|
|
|
47 <description>create score-grids for docking</description>
|
|
|
48 </tool>
|
|
|
49 <tool id="imeedydock" name="IMGDock" version="1.0.1">
|
|
|
50 <description>Iterative Multi-Greedy Docking</description>
|
|
|
51 </tool>
|
|
|
52 <tool id="inputpartitioner" name="InputPartitioner" version="1.0.1">
|
|
|
53 <description>split QSAR data set</description>
|
|
|
54 </tool>
|
|
|
55 <tool id="inputreader" name="InputReader" version="1.0.1">
|
|
|
56 <description>generate QSAR data set</description>
|
|
|
57 </tool>
|
|
|
58 <tool id="interactionconstraintdefiner" name="InteractionConstraintDefiner" version="1.0.1">
|
|
|
59 <description>define interaction constraint</description>
|
|
|
60 </tool>
|
|
|
61 <tool id="ligcheck" name="LigCheck" version="1.0.1">
|
|
|
62 <description>check molecules for errors</description>
|
|
|
63 </tool>
|
|
|
64 <tool id="ligand3dgenerator" name="Ligand3DGenerator" version="1.0.1">
|
|
|
65 <description>generate 3D coordinates for small molecules</description>
|
|
|
66 </tool>
|
|
|
67 <tool id="ligandfilesplitter" name="LigandFileSplitter" version="1.0.1">
|
|
|
68 <description>split molecule files</description>
|
|
|
69 </tool>
|
|
|
70 <tool id="modelcreator" name="ModelCreator" version="1.1">
|
|
|
71 <description>create a QSAR model</description>
|
|
|
72 </tool>
|
|
|
73 <tool id="molcombine" name="MolCombine" version="1.0.1">
|
|
|
74 <description>combine molecular files</description>
|
|
|
75 </tool>
|
|
|
76 <tool id="moldepict" name="MolDepict" version="1.0.1">
|
|
|
77 <description>create structure diagrams</description>
|
|
|
78 </tool>
|
|
|
79 <tool id="molfilter" name="MolFilter" version="0.9">
|
|
|
80 <description>filter molecule files</description>
|
|
|
81 </tool>
|
|
|
82 <tool id="molpredictor" name="MolPredictor" version="1.0.1">
|
|
|
83 <description>predict molecule activities with QSAR model</description>
|
|
|
84 </tool>
|
|
|
85 <tool id="pdbcutter" name="PDBCutter" version="1.0.1">
|
|
|
86 <description>separate ligand and receptor</description>
|
|
|
87 </tool>
|
|
|
88 <tool id="pdbdownload" name="PDBDownload" version="1.0.1">
|
|
|
89 <description>retrieve pdb-file from pdb.org</description>
|
|
|
90 </tool>
|
|
|
91 <tool id="partialchargescopy" name="PartialChargesCopy" version="1.0.1">
|
|
|
92 <description>transfer part. charges between files</description>
|
|
|
93 </tool>
|
|
|
94 <tool id="pocketdetector" name="PocketDetector" version="1.0.1">
|
|
|
95 <description>detect binding pocket</description>
|
|
|
96 </tool>
|
|
|
97 <tool id="predictor" name="Predictor" version="1.0.1">
|
|
|
98 <description>predict activities with QSAR model</description>
|
|
|
99 </tool>
|
|
|
100 <tool id="propertymodifier" name="PropertyModifier" version="1.0.1">
|
|
|
101 <description>modify molecule property tags</description>
|
|
|
102 </tool>
|
|
|
103 <tool id="propertyplotter" name="PropertyPlotter" version="1.0.1">
|
|
|
104 <description>plot molecule properties</description>
|
|
|
105 </tool>
|
|
|
106 <tool id="proteincheck" name="ProteinCheck" version="1.0.1">
|
|
|
107 <description>quality check for proteins structures</description>
|
|
|
108 </tool>
|
|
|
109 <tool id="proteinprotonator" name="ProteinProtonator" version="1.0.1">
|
|
|
110 <description>protonate protein structures</description>
|
|
|
111 </tool>
|
|
|
112 <tool id="rmsdcalculator" name="RMSDCalculator" version="1.0.1">
|
|
|
113 <description>calculate RMSD between poses</description>
|
|
|
114 </tool>
|
|
|
115 <tool id="scoreanalyzer" name="ScoreAnalyzer" version="1.0.1">
|
|
|
116 <description>generate ROC or enrichment plots</description>
|
|
|
117 </tool>
|
|
|
118 <tool id="similarityanalyzer" name="SimilarityAnalyzer" version="0.9">
|
|
|
119 <description>analyze similarity between molecule files</description>
|
|
|
120 </tool>
|
|
|
121 <tool id="simplerescorer" name="SimpleRescorer" version="1.0.1">
|
|
|
122 <description>rescore docking results</description>
|
|
|
123 </tool>
|
|
|
124 <tool id="spatialconstraintdefiner" name="SpatialConstraintDefiner" version="1.0.1">
|
|
|
125 <description>define spatial constraint</description>
|
|
|
126 </tool>
|
|
|
127 <tool id="tagres-train" name="TaGRes-train" version="1.0.1">
|
|
|
128 <description>Target-specific Grid-Rescoring, training</description>
|
|
|
129 </tool>
|
|
|
130 <tool id="tagres" name="TaGRes" version="1.0.1">
|
|
|
131 <description>Target-specific Grid-Rescoring</description>
|
|
|
132 </tool>
|
|
|
133 <tool id="validator" name="Validator" version="1.0.1">
|
|
|
134 <description>evaluate quality of a QSAR model</description>
|
|
|
135 </tool>
|
|
|
136 <tool id="vendorfinder" name="VendorFinder" version="1.0.1">
|
|
|
137 <description>search vendors for compounds</description>
|
|
|
138 </tool>
|
|
|
139 <tool id="waterfinder" name="WaterFinder" version="1.0.1">
|
|
|
140 <description>find strongly bound waters</description>
|
|
|
141 </tool></suite>
|
