2D/3D generation for small compounds
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README.rst

This repository contains the full source code of Frog2, a tool devoted to the 2D/3D generation of ensemble of conformations for small drug-like compounds.

WARNING: this software is free software. It is distributed on an "as is" basis under the GNU General Public License (see the copy coming with this package and <http://www.gnu.org/licenses/>). No warranty of any kind granted.


  • Quick start:
    • Frog2 installation from source: README.install
    • Frog2 source code tree: README.directories
    • Frog2 sample tests: see the tests directory

  • Citing Frog2:

    Frog2: Efficient 3D conformation ensemble generator for small compounds. Miteva MA, Guyon F, Tufféry P. Nucleic Acids Res. 2010 Jul;38(Web Server issue):W622-7. Epub 2010 May 5.


  • Missing features:

    Full documentation about various options (contributions welcome).


  • Future directions (Improvements under consideration):
    • include ring flexibility in conformer generation
    • enhanced energy implementation (Frog2's is basically torsion and Van der Waals)

  • CONTRIBUTING:

The Frog2 project is open to external contributions:

Our time to enhance and maintain Frog2 is sparse. Feel free to contribute!