Molecular 3D fingerprinting
Project description
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
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