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5
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1 Version 0.95, 07-12-2011:
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2 - Let rescoring search for correct LigCheck molecule property-tags
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3 - Indicate optional parameters in galaxy interface
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4 - Fixed compilation with disabled QuEasyViz
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5 - Added missing gnuplot data file to release archive
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6 - Set some default values for flags for use in GUIs
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7 - Clarified EvenSplit docu
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8
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3
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9 Version 0.94, 06-27-2011:
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10 - Fixed tool-startup script for pathes containing whitespaces
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11 - New tool SpatialConstraintDefiner
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12 - New tool InteractionConstraintDefiner
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13 - Removed superficial pathes from startup-script
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14 - Slight change in ParamFile format (i.e. the files written with -write_par)
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15 - Renamed IMeedyDock to IMGDock
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16
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17 Version 0.93, 05-30-2011:
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18 - Split Rescorer into 3 tools: SimpleRescorer, TaGRes-train, TaGRes (Target-Specific Grid-Rescoring)
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19 - Allow to optionally specify output filenames to LigandFileSplitter
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20 - Fixed creation of galaxy-scripts for tools with inputfile-lists
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21 - Fixed creation of galaxy-scripts for Converter and DockResultMerger
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22 - Automatically create and add all files necessary for integration of CADDSuite into Galaxy to the makeself archive
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23 - New tool MolFilter
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24 - Fixed some gnuplot issues
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25 - Added PDBDownload tool
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26 - Slight change of format of ParamFile
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27 - Added some missing tool-manuals
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28 - Disable B-factor check for hydrogens in ProteinCheck
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29 - Added safeguards to several tools
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30 - Automatically delete existing hydrogens from BALL-system before protonation is done by ProteinProtonator
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31 - Fixed reading of mulitple ScoreGridSets (for cases when no ini-file is used)
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32 - Simplified use of VendorFinder by allowing to set all db-parameters on the command-line (instead of using ini-file)
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33 - Enhanced several tool manuals
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34 - Let tools register their category (e.g. Preparation, Docking, etc.). Write and read information about this category to/from ParamFiles.
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35
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36 Version 0.92, 05-17-2011:
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37 - Speed-up of ob-mol generation
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38 - Support build on Windows
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39 - ProteinCheck now generates protein-quality report as pdf
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40 - Added info about mandatory parameters and parameter-restrictions to parameter xml-file
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41 - Simplified use of DBImporter+DBExporter by allowing to set all db-parameters on the command-line (instead of using ini-file)
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42 - Simplified use of some other tools by merging several flags into one string-parameter that has restrictions.
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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).
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44 - Allow to create makeself-archive containing CADDSuite, all necessary contrib-libs, data-files and install-script
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45 - Write information about supported file-formats to parameter xml-file
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46 - new tool ProteinProtonator
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47 - new tool Ligand3DGenerator
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48 - new tool GalaxyConfigGenerator
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49 - allow to open file that do not have an extension (by searching for format-specific keywords)
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50
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51 Version 0.91, 04-12-2011:
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52 - All tools now write a manual text to cout as well as to parameter xml-file (as generated by 'write_par)
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53
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54 Version 0.9
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