E3FP: Extended 3-Dimensional FingerPrint

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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 <http://e3fp.readthedocs.io>__.

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 <https://www.gnu.org/licenses/lgpl.html>_ (LGPLv3). See the documentation <http://e3fp.readthedocs.io/en/latest/overview.html#license>__ for more details.

References

.. [1] |axen2017| .. [2] |rogers2010|

.. substitutions

.. _RDKit: http://www.rdkit.org .. _GitHub: https://github.com/keiserlab/e3fp .. _paper repository: https://github.com/keiserlab/e3fp-paper .. _ReadTheDocs: http://e3fp.readthedocs.io .. |axen2017_doi| image:: https://img.shields.io/badge/doi-10.1021/acs.jmedchem.7b00696-blue.svg :target: http://dx.doi.org/10.1021/acs.jmedchem.7b00696 :alt: Access the paper .. |axen2017| replace:: 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). |axen2017_doi| |bioRxiv| |F1000 recommended| .. |rogers2010_doi| image:: https://img.shields.io/badge/doi-10.1021/ci100050t-blue.svg :target: http://dx.doi.org/10.1021/ci100050t :alt: Access the paper .. |rogers2010| replace:: Rogers D & Hahn M. Extended-connectivity fingerprints. J. Chem. Inf. Model. 50: 742-54 (2010). |rogers2010_doi| .. |CI Status| image:: https://github.com/keiserlab/e3fp/workflows/CI/badge.svg?branch=master :target: https://github.com/keiserlab/e3fp/actions?query=workflow%3ACI :alt: CI Status .. |Docs Status| image:: http://readthedocs.org/projects/e3fp/badge/?version=latest :target: http://e3fp.readthedocs.io/en/latest/?badge=latest :alt: Documentation Status .. |Codecov Status| image:: https://codecov.io/github/keiserlab/e3fp/coverage.svg?branch=master :target: https://codecov.io/github/keiserlab/e3fp?branch=master :alt: Code Coverage .. |PyPi Version| image:: https://img.shields.io/pypi/v/e3fp.svg :target: https://pypi.python.org/pypi/e3fp :alt: Package on PyPi .. |Conda Version| image:: https://img.shields.io/conda/v/conda-forge/e3fp.svg :target: https://anaconda.org/conda-forge/e3fp :alt: Package on Anaconda .. |License| image:: https://img.shields.io/badge/license-LGPLv3-blue.svg :target: https://github.com/keiserlab/e3fp/blob/master/LICENSE.txt .. |F1000 recommended| image:: http://cdn.f1000.com.s3.amazonaws.com/images/badges/badgef1000.gif :target: http://f1000.com/prime/727824514?bd=1 :alt: Access the recommendation on F1000Prime :width: 120px :scale: 75 % .. |bioRxiv| image:: https://img.shields.io/badge/bioRxiv-136705-blue.svg :target: https://doi.org/10.1101/136705 :alt: Access the preprint on bioRxiv