Mercurial > repos > marcel > caddsuite_mac10_6
view CADDSuite-1.5/changelog.txt @ 7:bfab27640f5e draft
CADDSuite version 1.5
author | Marcel Schumann <schumann.marcel@gmail.com> |
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date | Tue, 24 Jul 2012 11:13:59 -0400 |
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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