Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite/changelog.txt @ 0:bac3c274238f
Migrated tool version 0.93 from old tool shed archive to new tool shed repository
author | marcel |
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date | Tue, 07 Jun 2011 16:43:30 -0400 |
parents | |
children | 867bf9f815a0 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite/changelog.txt Tue Jun 07 16:43:30 2011 -0400 @@ -0,0 +1,38 @@ +Version 0.93, 05-30-2011 : + - Split Rescorer into 3 tools: SimpleRescorer, TaGRes-train, TaGRes (Target-Specific Grid-Rescoring) + - Allow to optionally specify output filenames to LigandFileSplitter + - Fixed creation of galaxy-scripts for tools with inputfile-lists + - Fixed creation of galaxy-scripts for Converter and DockResultMerger + - Automatically create and add all files necessary for integration of CADDSuite into Galaxy to the makeself archive + - New tool MolFilter + - Fixed some gnuplot issues + - Added PDBDownload tool + - Slight change of format of ParamFile + - Added some missing tool-manuals + - Disable B-factor check for hydrogens in ProteinCheck + - Added safeguards to several tools + - Automatically delete existing hydrogens from BALL-system before protonation is done by ProteinProtonator + - Fixed reading of mulitple ScoreGridSets (for cases when no ini-file is used) + - Simplified use of VendorFinder by allowing to set all db-parameters on the command-line (instead of using ini-file) + - Enhanced several tool manuals + - Let tools register their category (e.g. Preparation, Docking, etc.). Write and read information about this category to/from ParamFiles. + +Version 0.92, 05-17-2011 : + - Speed-up of ob-mol generation + - Support build on Windows + - ProteinCheck now generates protein-quality report as pdf + - Added info about mandatory parameters and parameter-restrictions to parameter xml-file + - Simplified use of DBImporter+DBExporter by allowing to set all db-parameters on the command-line (instead of using ini-file) + - Simplified use of some other tools by merging several flags into one string-parameter that has restrictions. + - 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). + - Allow to create makeself-archive containing CADDSuite, all necessary contrib-libs, data-files and install-script + - Write information about supported file-formats to parameter xml-file + - new tool ProteinProtonator + - new tool Ligand3DGenerator + - new tool GalaxyConfigGenerator + - allow to open file that do not have an extension (by searching for format-specific keywords) + +Version 0.91, 04-12-2011: + - All tools now write a manual text to cout as well as to parameter xml-file (as generated by 'write_par) + +Version 0.9