comparison CADDSuite/changelog.txt @ 7:5b29b679ee6d

Uploaded Version 0.95
author marcel
date Tue, 12 Jul 2011 10:29:49 -0400
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children 9ab6da6cd36c
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6:061cbb4a9b05 7:5b29b679ee6d
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