E3FP: Extended 3-Dimensional FingerPrint
E3FP  is a 3D molecular fingerprinting method inspired by Extended
Connectivity FingerPrints (ECFP) , 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
See the E3FP paper repository for an application of E3FP and all code used
for the E3FP paper .
E3FP is available under the GNU Lesser General Public License version 3.0 (LGPLv3). See the
for more details.
|||(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).
|||Rogers D & Hahn M. Extended-connectivity fingerprints. J. Chem. Inf. Model. 50: 742-54 (2010).