Frog2

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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.

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• Quick start:

  • Frog2 installation from source: README.install

  • Frog2 source code tree: README.directories

  • Frog2 sample tests: see the tests directory

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• 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.

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• Missing features:

  Full documentation about various options (contributions welcome).

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• Future directions (Improvements under consideration):

  • include ring flexibility in conformer generation
  • enhanced energy implementation (Frog2's is basically torsion and Van der Waals)

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• CONTRIBUTING:

The Frog2 project is open to external contributions:

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