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comparison CADDSuite-1.5/galaxyconfigs/tool_conf.xml @ 15:ac342506cd4e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
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14:55c32b55c2c2 15:ac342506cd4e
1 <?xml version="1.0"?>
2 <toolbox>
3 <label text="CADDSuite 1.5" id="cadds" />
4
5 <section name="Get Data" id="getext">
6 <tool file="CADDSuite/galaxyconfigs/tools/upload.xml"/>
7 <tool file="CADDSuite/galaxyconfigs/tools/CombiLibGenerator.xml"/>
8 <tool file="CADDSuite/galaxyconfigs/tools/PDBDownload.xml"/>
9 <tool file="CADDSuite/galaxyconfigs/tools/DBExporter.xml"/>
10 </section>
11
12 <section name="Data preparation" id="dataPrep">
13 <tool file="CADDSuite/galaxyconfigs/tools/PDBCutter.xml" />
14 <tool file="CADDSuite/galaxyconfigs/tools/ProteinProtonator.xml" />
15 <tool file="CADDSuite/galaxyconfigs/tools/Ligand3DGenerator.xml" />
16 <tool file="CADDSuite/galaxyconfigs/tools/LigandFileSplitter.xml" />
17 <tool file="CADDSuite/galaxyconfigs/tools/BindingDBCleaner.xml"/>
18 <tool file="CADDSuite/galaxyconfigs/tools/EvenSplit.xml"/>
19 <tool file="CADDSuite/galaxyconfigs/tools/PropertyModifier.xml"/>
20 <tool file="CADDSuite/galaxyconfigs/tools/MolFilter.xml"/>
21 </section>
22
23 <section name="Checks and evaluations" id="checks">
24 <tool file="CADDSuite/galaxyconfigs/tools/ProteinCheck.xml" />
25 <tool file="CADDSuite/galaxyconfigs/tools/LigCheck.xml" />
26 </section>
27
28 <section name="Docking" id="dockingTools">
29 <tool file="CADDSuite/galaxyconfigs/tools/WaterFinder.xml" />
30 <tool file="CADDSuite/galaxyconfigs/tools/SpatialConstraintDefiner.xml" />
31 <tool file="CADDSuite/galaxyconfigs/tools/InteractionConstraintDefiner.xml" />
32 <tool file="CADDSuite/galaxyconfigs/tools/ConstraintsFinder.xml"/>
33 <tool file="CADDSuite/galaxyconfigs/tools/PocketDetector.xml"/>
34 <tool file="CADDSuite/galaxyconfigs/tools/GridBuilder.xml" />
35 <tool file="CADDSuite/galaxyconfigs/tools/IMGDock.xml" />
36 </section>
37
38 <section name="Rescoring" id="rescoringsection">
39 <tool file="CADDSuite/galaxyconfigs/tools/SimpleRescorer.xml"/>
40 <tool file="CADDSuite/galaxyconfigs/tools/TaGRes-train.xml"/>
41 <tool file="CADDSuite/galaxyconfigs/tools/TaGRes.xml"/>
42 <tool file="CADDSuite/galaxyconfigs/tools/PocketCutter.xml"/>
43 <tool file="CADDSuite/galaxyconfigs/tools/SurfaceMatcher.xml" />
44 <tool file="CADDSuite/galaxyconfigs/tools/AntitargetRescorer.xml" />
45 </section>
46
47 <section name="QuEasy (QSAR)" id="queasy">
48 <tool file="CADDSuite/galaxyconfigs/tools/InputReader.xml" />
49 <tool file="CADDSuite/galaxyconfigs/tools/ModelCreator.xml" />
50 <tool file="CADDSuite/galaxyconfigs/tools/FeatureSelector.xml" />
51 <tool file="CADDSuite/galaxyconfigs/tools/Validator.xml" />
52 <tool file="CADDSuite/galaxyconfigs/tools/MolPredictor.xml" />
53 <tool file="CADDSuite/galaxyconfigs/tools/AutoModel.xml" />
54 </section>
55
56 <section name="Analysis" id="analysis">
57 <tool file="CADDSuite/galaxyconfigs/tools/ScoreAnalyzer.xml"/>
58 <tool file="CADDSuite/galaxyconfigs/tools/SimilarityAnalyzer.xml"/>
59 <tool file="CADDSuite/galaxyconfigs/tools/PropertyPlotter.xml"/>
60 <tool file="CADDSuite/galaxyconfigs/tools/RMSDCalculator.xml"/>
61 </section>
62
63 <section name="Convert, combine and store" id="storeData">
64 <tool file="CADDSuite/galaxyconfigs/tools/Converter.xml" />
65 <tool file="CADDSuite/galaxyconfigs/tools/MolCombine.xml" />
66 <tool file="CADDSuite/galaxyconfigs/tools/DockResultMerger.xml"/>
67 <tool file="CADDSuite/galaxyconfigs/tools/Filter.xml"/>
68 <tool file="CADDSuite/galaxyconfigs/tools/MolDepict.xml" />
69 <tool file="CADDSuite/galaxyconfigs/tools/DBImporter.xml" />
70 <tool file="CADDSuite/galaxyconfigs/tools/VendorFinder.xml" />
71 </section>
72
73 </toolbox>