Open3DQSAR for Mac OS X 2.107 freeware    

Author Paolo Tosco OS Mac OS X Date Released February 29, 2012 Downloads 71 Filesize 1.10 MB Keywords chemometric analysis, analyze MIF, pharmacophore exploration, MIF, analysis, chemometry Your Rating   - click to rate - you will be first!

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Open3DQSAR is an open-source tool aimed at pharmacophore exploration by high-throughput chemometric analysis of molecular interaction fields (MIFs). Open3DQSAR can generate steric potential, electron density and MM/QM electrostatic potential fields; furthermore, it can import GRIDKONT binary files produced by GRID and CoMFA/CoMSIA fields (exported from SYBYL with the aid of a small SPL script). ...

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3d model - Open3DQSAR for Mac OS X freeware - The Latest Versions History

Version	Date Released	Status	Release Notes
2.107	Feb 29, 2012	New Release	· Added the scores parameter to the predict keyword to allow printing predicted PLS X scores
2.105	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
2.102	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
2.101	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