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E3FP: Extended 3-Dimensional FingerPrint

Documentation Status CI Status Code Coverage Package on PyPi Package on Anaconda License

E3FP1 is a 3D molecular fingerprinting method inspired by Extended Connectivity FingerPrints (ECFP)2, integrating tightly with the RDKit.

Documentation is hosted by ReadTheDocs, and development occurs on GitHub.

Installation and Usage

For installation and usage instructions, see the documentation.

See the E3FP paper repository for an application of E3FP and all code used for the E3FP paper3.

License

E3FP is available under the GNU Lesser General Public License version 3.0 (LGPLv3). See the documentation for more details.

References

  1. Axen SD, Huang XP, Caceres EL, Gendelev L, Roth BL, Keiser MJ. A Simple Representation Of Three-Dimensional Molecular Structure. J. Med. Chem. 60 (17): 7393–7409 (2017). Access the paper↩

  2. Rogers D & Hahn M. Extended-connectivity fingerprints. J. Chem. Inf. Model. 50: 742-54 (2010). Access the paper↩

  3. Axen SD, Huang XP, Caceres EL, Gendelev L, Roth BL, Keiser MJ. A Simple Representation Of Three-Dimensional Molecular Structure. J. Med. Chem. 60 (17): 7393–7409 (2017). Access the paper↩