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).

Open3DQSAR Features:
1. Seamless integration with OpenBabel, PyMOL, gnuplot
2. Multi-threaded computation of MIFs (both MM and QM); support for MMFF94 and GAFF force-fields with automated assignment of atom types to the imported molecular structures
3. Comprehensive output, including SDF molecular databases, 3D maps and many different plots to ease immediate evaluation of results in PyMOL, MOE, Maestro, SYBYL and gnuplot
4. User-friendly interface to all major QM packages (e.g. GAUSSIAN, FIREFLY, GAMESS-US, MOLDEN) allows calculation of QM electron density and electrostatic potential 3D maps from within Open3DQSAR
5. User-friendly interface to Molecular Discovery GRID to compute GRID MIFs from within Open3DQSAR

Usage
open3dqsar [OPTION...]
-i <filein> Input is read from <filein>
-o <fileout> Output is written to <fileout>
-p Input is piped through standard input
-?, --help Give this help list
--usage Give a short usage message
-V, --version Print program version

Open3DQSAR can be operated both interactively (i.e., entering commands from a shell-like prompt supporting full command-line editing, TAB completion for filenames and history) or by means of a script.

Open3DQSAR is controlled through a command line interface; commands can be either entered interactively from a command prompt or read from a batch script. If PyMOL is installed on the system while Open3DQSAR is being operated interactively, the setup of 3D grid computations can be followed in real time on PyMOL's viewport, allowing to tweak grid size and training/test set composition very easily.

The license of this software is Free, you can free download and free use this 3d graphic software.