Skip to content

keiserlab/e3fp

Folders and files

NameName
Last commit message
Last commit date

Latest commit

b30ec93 · Feb 4, 2025
Feb 4, 2025
Nov 21, 2024
Feb 4, 2025
Nov 21, 2024
Nov 1, 2017
Nov 21, 2024
Feb 4, 2025
May 2, 2017
Nov 21, 2024
Feb 4, 2025
Jan 14, 2021

Repository files navigation

E3FP: Extended 3-Dimensional FingerPrint

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

E3FP [1] 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 paper [1].

License

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

References

[1](1, 2) 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 Access the preprint on bioRxiv
[2]Rogers D & Hahn M. Extended-connectivity fingerprints. J. Chem. Inf. Model. 50: 742-54 (2010). Access the paper