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Open3DQSAR full changelog

Open3DQSAR full changelog

Open3DQSAR 2.24 released Jun 20, 2013 (New Release)
· A bug which caused abrupt program exit when PyMOL was closed while Open3DQSAR was still running was fixed
· Linking against libminizip is now optional
Open3DQSAR 2.23 released Jan 25, 2013 (New Release)
· A bug in the import type=DEPENDENT keyword which caused an error message whenever attempting to import multiple dependent variables was fixed
Open3DQSAR 2.22 released Jan 4, 2013 (New Release)
· The new type=MOE_GRID parameter was added to the prepare keyword to allow preparing a shape vector for the computation of interaction potentials within MOE using the same grid box settings as defined in Open3DQSAR
· The new type=MOE_GRID parameter was added to the import keyword to allow importing in Open3DQSAR the interaction potential grids computed within MOE
· The WriteMOEGRID.svl SVL script has been added to the util folder
· Minor bugfixes all over
Open3DQSAR 2.21 released Sep 13, 2012 (New Release)
· Fixed a bug which affected the Windows version on start when the program is installed in a location whose path contains spaces
· Fixed a regression in the calc_field() function introduced in version 2.2
· Fixed a bug in the import_dependent() function
· Fixed a bug affecting the import type=SDF keyword, which upon completion claimed to have imported a MOL2 file
Open3DQSAR 2.2 released Aug 17, 2012 (New Release)
· Added support to COSMOsar3D descriptor calculation from within Open3DQSAR via the calc_field type=cs3d keyword
· Added compressed file support (GZIP, ZIP formats)
· Added the rototrans keyword to carry out rotations/translations on selected objects
· Dropped GAFF support
· Added keyword and parameter shell-like TAB completion in interactive mode
· Largely improved performance with O3_SAVE_RAM=y using OS-specific kernel-managed page files
· More efficient scheduling of calc_field tasks was implemented
· Fixed a bug which might trigger a false grid mismatch error when importing unformatted grid cube files
· Changed regex's into shell-like file patterns for import type={FORMATTED_CUBE,UNFORMATTED_CUBE}
· Open3DQSAR was linked against the updated versions of ATLAS (3.10.0) and LAPACK (3.4.1) libraries
Open3DQSAR 2.107 released Feb 29, 2012 (New Release)
· Added the scores parameter to the predict keyword to allow printing predicted PLS X scores
Open3DQSAR 2.105 released Feb 20, 2012 (New Release)
· Support for formatted/unformatted cube files containing MOs was added to the import type=GAUSSIAN_CUBE/GAMESS_CUBE keywords through the mo parameter
· The box keyword now supports also [x,y,z]_nodes parameters as alternative to [x,y,z]_end
· The GAMESS-US ericfmt.dat file is now expected to be in the auxdata folder inside the main GAMESS folder
· Fixed a couple of bugs which might trigger divisions by zero in the zero and scale_x_vars keywords under certain circumstances
· Fixed a bug in the import type=GRID_ASCII keyword which prevented it from working
· Fixed a bug which might prevent certain GAUSSIAN versions from being correctly launched from within Open3DQSAR
Open3DQSAR 2.102 released Oct 20, 2011 (New Release)
· Fixed a bug which prevented restoring the default terminal color on exit on *NIX platforms
· Added the --term command line switch to toggle terminal mode; this results in default terminal colors to be used for text and, on Windows, in preventing a new CMD window from being spawned on start
Open3DQSAR 2.101 released Sep 28, 2011 (New Release)
· Replaced the dependency from the obsolete termcap library with the one from the ubiquitous curses library on Linux, Solaris, Mac OS X and FreeBSD platforms

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Full Open3DQSAR 2.24 details

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