Mercurial > repos > marcel > caddsuite_mac10_6

comparison CADDSuite/changelog.txt @ 4:af446ca2d5c6

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Uploaded
author marcel
date Fri, 02 Sep 2011 08:54:17 -0400
parents bb26168c5715
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3:bb26168c5715 4:af446ca2d5c6
1 Version 0.95, 07-12-2011: 1 Version 0.9.6, 08-20-2011:
2 - MolFilter: Use union of SMARTS matches instead of intersection
3 - Support for reading and writing compressed molecule files (*.gz)
4 - Added optional parameter for output log-file to DBImporter
5 - Added flag for disabling uniqueness-check to LigCheck
6 - mol2-files: disabled gaff atom-typing for speed-up
7 - drf-files: automatically add new protein-conformations
8 - Ligand3DGenerator: disable fallback-use of openbabel-UFF force field since it turned out to be unstable
9 - InputReader: made sure to always calculate correct set of features
10 - Fixed a nan problem during centering of QSAR data
11
12 Version 0.9.5, 07-12-2011:
2 - Let rescoring search for correct LigCheck molecule property-tags 13 - Let rescoring search for correct LigCheck molecule property-tags
3 - Indicate optional parameters in galaxy interface 14 - Indicate optional parameters in galaxy interface
4 - Fixed compilation with disabled QuEasyViz 15 - Fixed compilation with disabled QuEasyViz
5 - Added missing gnuplot data file to release archive 16 - Added missing gnuplot data file to release archive
6 - Set some default values for flags for use in GUIs 17 - Set some default values for flags for use in GUIs
7 - Clarified EvenSplit docu 18 - Clarified EvenSplit docu
8 19
9 Version 0.94, 06-27-2011: 20 Version 0.9.4, 06-27-2011:
10 - Fixed tool-startup script for pathes containing whitespaces 21 - Fixed tool-startup script for pathes containing whitespaces
11 - New tool SpatialConstraintDefiner 22 - New tool SpatialConstraintDefiner
12 - New tool InteractionConstraintDefiner 23 - New tool InteractionConstraintDefiner
13 - Removed superficial pathes from startup-script 24 - Removed superficial pathes from startup-script
14 - Slight change in ParamFile format (i.e. the files written with -write_par) 25 - Slight change in ParamFile format (i.e. the files written with -write_par)
15 - Renamed IMeedyDock to IMGDock 26 - Renamed IMeedyDock to IMGDock
16 27
17 Version 0.93, 05-30-2011: 28 Version 0.9.3, 05-30-2011:
18 - Split Rescorer into 3 tools: SimpleRescorer, TaGRes-train, TaGRes (Target-Specific Grid-Rescoring) 29 - Split Rescorer into 3 tools: SimpleRescorer, TaGRes-train, TaGRes (Target-Specific Grid-Rescoring)
19 - Allow to optionally specify output filenames to LigandFileSplitter 30 - Allow to optionally specify output filenames to LigandFileSplitter
20 - Fixed creation of galaxy-scripts for tools with inputfile-lists 31 - Fixed creation of galaxy-scripts for tools with inputfile-lists
21 - Fixed creation of galaxy-scripts for Converter and DockResultMerger 32 - 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 33 - Automatically create and add all files necessary for integration of CADDSuite into Galaxy to the makeself archive
31 - Fixed reading of mulitple ScoreGridSets (for cases when no ini-file is used) 42 - 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) 43 - 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 44 - 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. 45 - Let tools register their category (e.g. Preparation, Docking, etc.). Write and read information about this category to/from ParamFiles.
35 46
36 Version 0.92, 05-17-2011: 47 Version 0.9.2, 05-17-2011:
37 - Speed-up of ob-mol generation 48 - Speed-up of ob-mol generation
38 - Support build on Windows 49 - Support build on Windows
39 - ProteinCheck now generates protein-quality report as pdf 50 - ProteinCheck now generates protein-quality report as pdf
40 - Added info about mandatory parameters and parameter-restrictions to parameter xml-file 51 - 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) 52 - Simplified use of DBImporter+DBExporter by allowing to set all db-parameters on the command-line (instead of using ini-file)
46 - new tool ProteinProtonator 57 - new tool ProteinProtonator
47 - new tool Ligand3DGenerator 58 - new tool Ligand3DGenerator
48 - new tool GalaxyConfigGenerator 59 - new tool GalaxyConfigGenerator
49 - allow to open file that do not have an extension (by searching for format-specific keywords) 60 - allow to open file that do not have an extension (by searching for format-specific keywords)
50 61
51 Version 0.91, 04-12-2011: 62 Version 0.9.1, 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) 63 - All tools now write a manual text to cout as well as to parameter xml-file (as generated by -write_par)
53 64
54 Version 0.9 65 Version 0.9