Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite/changelog.txt @ 3:ff6df146c0d5
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author | marcel |
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date | Sun, 26 Jun 2011 13:53:57 -0400 |
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children | b7a89b15646f |
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2:bbc4a2c1d276 | 3:ff6df146c0d5 |
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1 Version 0.94, 06-27-2011: | |
2 - Fixed tool-startup script for pathes containing whitespaces | |
3 - New tool SpatialConstraintDefiner | |
4 - New tool InteractionConstraintDefiner | |
5 - Removed superficial pathes from startup-script | |
6 - Slight change in ParamFile format (i.e. the files written with -write_par) | |
7 - Renamed IMeedyDock to IMGDock | |
8 | |
9 Version 0.93, 05-30-2011: | |
10 - Split Rescorer into 3 tools: SimpleRescorer, TaGRes-train, TaGRes (Target-Specific Grid-Rescoring) | |
11 - Allow to optionally specify output filenames to LigandFileSplitter | |
12 - Fixed creation of galaxy-scripts for tools with inputfile-lists | |
13 - Fixed creation of galaxy-scripts for Converter and DockResultMerger | |
14 - Automatically create and add all files necessary for integration of CADDSuite into Galaxy to the makeself archive | |
15 - New tool MolFilter | |
16 - Fixed some gnuplot issues | |
17 - Added PDBDownload tool | |
18 - Slight change of format of ParamFile | |
19 - Added some missing tool-manuals | |
20 - Disable B-factor check for hydrogens in ProteinCheck | |
21 - Added safeguards to several tools | |
22 - Automatically delete existing hydrogens from BALL-system before protonation is done by ProteinProtonator | |
23 - Fixed reading of mulitple ScoreGridSets (for cases when no ini-file is used) | |
24 - Simplified use of VendorFinder by allowing to set all db-parameters on the command-line (instead of using ini-file) | |
25 - Enhanced several tool manuals | |
26 - Let tools register their category (e.g. Preparation, Docking, etc.). Write and read information about this category to/from ParamFiles. | |
27 | |
28 Version 0.92, 05-17-2011: | |
29 - Speed-up of ob-mol generation | |
30 - Support build on Windows | |
31 - ProteinCheck now generates protein-quality report as pdf | |
32 - Added info about mandatory parameters and parameter-restrictions to parameter xml-file | |
33 - Simplified use of DBImporter+DBExporter by allowing to set all db-parameters on the command-line (instead of using ini-file) | |
34 - Simplified use of some other tools by merging several flags into one string-parameter that has restrictions. | |
35 - New tool MolDepict. It generates structure diagrams for small molecules by using openbabel's svg-writer and merges them to one pdf-file (3 on 5). | |
36 - Allow to create makeself-archive containing CADDSuite, all necessary contrib-libs, data-files and install-script | |
37 - Write information about supported file-formats to parameter xml-file | |
38 - new tool ProteinProtonator | |
39 - new tool Ligand3DGenerator | |
40 - new tool GalaxyConfigGenerator | |
41 - allow to open file that do not have an extension (by searching for format-specific keywords) | |
42 | |
43 Version 0.91, 04-12-2011: | |
44 - All tools now write a manual text to cout as well as to parameter xml-file (as generated by 'write_par) | |
45 | |
46 Version 0.9 |