Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/changelog.txt @ 10:eda78e0f5df6 draft default tip
Deleted selected files
author | marcel |
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date | Sun, 30 Nov 2014 03:46:08 -0500 |
parents | 488032d372e1 |
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--- a/CADDSuite-1.6/changelog.txt Sat Dec 15 13:16:40 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,104 +0,0 @@ -Version 1.6, 12-15-2012: - - Enhanced SurfaceMatcher; included correlation contributions for matching interior of binding pockets onto each other. - - Enhanced calculation of topological similarities. - -Version 1.5, 07-18-2012: - - Changed scoring function to include greatly improved solvation term !!! - - Added SurfaceMatcher. It finds the best superposition of two binding pocket surfaces using FFT !! - - Added PocketCutter, which allows to cut receptor atoms contributing to the SES of the binding pocket of a receptor. This output can then be used with SurfaceMatcher. - - Added k-mean clustering to MolDB - - For DBExporter and similarity search, allow to set threshold for max. desired molecules per query mol - - Allow to filter compound library by vendor name using DBExporter - - Allow to restrict similarity search to molecules with molecular weigth similar to the one of query molecule - - Added diversity criteria to DB similarity search and to MolFilter - - Optional automatic detection of ref. ligand (using largest heterosystem) added to PDBCutter - - PDBCutter can now also download ligand sdf with correct topology from PDB server instead just writing a pdb with unkown bond orders - - Adapted default penalty value set by SpatialConstraintDefiner and PocketDetector - -Version 1.1, 01-10-2012: - - Eradicated use of external tool 'tar'. ScoreGridSets are now compressed using boost's gzip support. Multiple ScoreGridSets are automatically. concatenated and saved as one gzipped file - - Added default atom type for grid calculation - - Fixed default state of galaxy check-boxes - - Some small fixes for g++ 4.6 - - Changed some default output formats of many tools to mol2.gz. This will only have an effect if _no_ valid file extension is specified. - - Gave some more tools the ability to delete their input file after sucessful execution - - The last two points together allow to reduce required disk space for common docking pipeline by about 95%. - -Version 1.0.1, 11-06-2011: - - In WaterFinder, remove existing water hydrogens before protonating and optimizing water molecules - - Fixed a parameter-related regression in IMGDock that led to the accidental use of non grid-based scoring functions - - Display meaningful error if automatic QSAR model creation is attempted with data not containing any response variables - -Version 1.0, 11-04-2011: - - Added support for advanced parameters and parameter sections - - Added some missing 'supported_formats' and 'tool_category' tags - - Fixed tar compression on Mac - - Fix for use of libsvm 3.1 - - Fix for use of created release packages on MacOS 10.7 - - Added missing flag to MolPredictor. - -Version 0.9.6, 08-20-2011: - - MolFilter: Use union of SMARTS matches instead of intersection - - Support for reading and writing compressed molecule files (*.gz) - - Added optional parameter for output log-file to DBImporter - - Added flag for disabling uniqueness-check to LigCheck - - mol2-files: disabled gaff atom-typing for speed-up - - drf-files: automatically add new protein-conformations - - Ligand3DGenerator: disable fallback-use of openbabel-UFF force field since it turned out to be unstable - - InputReader: made sure to always calculate correct set of features - - Fixed a nan problem during centering of QSAR data - -Version 0.9.5, 07-12-2011: - - Let rescoring search for correct LigCheck molecule property-tags - - Indicate optional parameters in galaxy interface - - Fixed compilation with disabled QuEasyViz - - Added missing gnuplot data file to release archive - - Set some default values for flags for use in GUIs - - Clarified EvenSplit docu - -Version 0.9.4, 06-27-2011: - - Fixed tool-startup script for pathes containing whitespaces - - New tool SpatialConstraintDefiner - - New tool InteractionConstraintDefiner - - Removed superficial pathes from startup-script - - Slight change in ParamFile format (i.e. the files written with -write_par) - - Renamed IMeedyDock to IMGDock - -Version 0.9.3, 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 0.9.2, 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 0.9.1, 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