Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite/changelog.txt @ 7:5b29b679ee6d
Uploaded Version 0.95
| author | marcel |
|---|---|
| date | Tue, 12 Jul 2011 10:29:49 -0400 |
| parents | |
| children | 9ab6da6cd36c |
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| 6:061cbb4a9b05 | 7:5b29b679ee6d |
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| 1 Version 0.95, 07-12-2011: | |
| 2 - Let rescoring search for correct LigCheck molecule property-tags | |
| 3 - Indicate optional parameters in galaxy interface | |
| 4 - Fixed compilation with disabled QuEasyViz | |
| 5 - Added missing gnuplot data file to release archive | |
| 6 - Set some default values for flags for use in GUIs | |
| 7 - Clarified EvenSplit docu | |
| 8 | |
| 9 Version 0.94, 06-27-2011: | |
| 10 - Fixed tool-startup script for pathes containing whitespaces | |
| 11 - New tool SpatialConstraintDefiner | |
| 12 - New tool InteractionConstraintDefiner | |
| 13 - Removed superficial pathes from startup-script | |
| 14 - Slight change in ParamFile format (i.e. the files written with -write_par) | |
| 15 - Renamed IMeedyDock to IMGDock | |
| 16 | |
| 17 Version 0.93, 05-30-2011: | |
| 18 - Split Rescorer into 3 tools: SimpleRescorer, TaGRes-train, TaGRes (Target-Specific Grid-Rescoring) | |
| 19 - Allow to optionally specify output filenames to LigandFileSplitter | |
| 20 - Fixed creation of galaxy-scripts for tools with inputfile-lists | |
| 21 - Fixed creation of galaxy-scripts for Converter and DockResultMerger | |
| 22 - Automatically create and add all files necessary for integration of CADDSuite into Galaxy to the makeself archive | |
| 23 - New tool MolFilter | |
| 24 - Fixed some gnuplot issues | |
| 25 - Added PDBDownload tool | |
| 26 - Slight change of format of ParamFile | |
| 27 - Added some missing tool-manuals | |
| 28 - Disable B-factor check for hydrogens in ProteinCheck | |
| 29 - Added safeguards to several tools | |
| 30 - Automatically delete existing hydrogens from BALL-system before protonation is done by ProteinProtonator | |
| 31 - Fixed reading of mulitple ScoreGridSets (for cases when no ini-file is used) | |
| 32 - Simplified use of VendorFinder by allowing to set all db-parameters on the command-line (instead of using ini-file) | |
| 33 - Enhanced several tool manuals | |
| 34 - Let tools register their category (e.g. Preparation, Docking, etc.). Write and read information about this category to/from ParamFiles. | |
| 35 | |
| 36 Version 0.92, 05-17-2011: | |
| 37 - Speed-up of ob-mol generation | |
| 38 - Support build on Windows | |
| 39 - ProteinCheck now generates protein-quality report as pdf | |
| 40 - Added info about mandatory parameters and parameter-restrictions to parameter xml-file | |
| 41 - Simplified use of DBImporter+DBExporter by allowing to set all db-parameters on the command-line (instead of using ini-file) | |
| 42 - Simplified use of some other tools by merging several flags into one string-parameter that has restrictions. | |
| 43 - 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). | |
| 44 - Allow to create makeself-archive containing CADDSuite, all necessary contrib-libs, data-files and install-script | |
| 45 - Write information about supported file-formats to parameter xml-file | |
| 46 - new tool ProteinProtonator | |
| 47 - new tool Ligand3DGenerator | |
| 48 - new tool GalaxyConfigGenerator | |
| 49 - allow to open file that do not have an extension (by searching for format-specific keywords) | |
| 50 | |
| 51 Version 0.91, 04-12-2011: | |
| 52 - All tools now write a manual text to cout as well as to parameter xml-file (as generated by 'write_par) | |
| 53 | |
| 54 Version 0.9 |