E3FP: Extended 3-Dimensional FingerPrint
========================================
|Docs Status| |CI Status| |Codecov Status| |PyPi Version| |Conda Version| |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 <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
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"description": "E3FP: Extended 3-Dimensional FingerPrint\n========================================\n\n|Docs Status| |CI Status| |Codecov Status| |PyPi Version| |Conda Version| |License|\n\nE3FP [1]_ is a 3D molecular fingerprinting method inspired by Extended\nConnectivity FingerPrints (ECFP) [2]_, integrating tightly with the RDKit_.\n\nDocumentation is hosted by ReadTheDocs_, and development occurs on GitHub_.\n\nInstallation and Usage\n----------------------\n\nFor installation and usage instructions, see the\n`documentation <http://e3fp.readthedocs.io>`__.\n\nSee the E3FP `paper repository`_ for an application of E3FP and all code used\nfor the E3FP paper [1]_.\n\nLicense\n-------\n\nE3FP is available under the `GNU Lesser General Public License version 3.0\n<https://www.gnu.org/licenses/lgpl.html>`_ (LGPLv3). See the\n`documentation <http://e3fp.readthedocs.io/en/latest/overview.html#license>`__\nfor more details.\n\n\nReferences\n----------\n\n.. [1] |axen2017|\n.. [2] |rogers2010|\n\n.. substitutions\n\n.. _RDKit: http://www.rdkit.org\n.. _GitHub: https://github.com/keiserlab/e3fp\n.. _paper repository: https://github.com/keiserlab/e3fp-paper\n.. _ReadTheDocs: http://e3fp.readthedocs.io\n.. |axen2017_doi| image:: https://img.shields.io/badge/doi-10.1021/acs.jmedchem.7b00696-blue.svg\n :target: http://dx.doi.org/10.1021/acs.jmedchem.7b00696\n :alt: Access the paper\n.. |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\u20137409 (2017). |axen2017_doi| |bioRxiv| |F1000 recommended|\n.. |rogers2010_doi| image:: https://img.shields.io/badge/doi-10.1021/ci100050t-blue.svg\n :target: http://dx.doi.org/10.1021/ci100050t\n :alt: Access the paper\n.. |rogers2010| replace:: Rogers D & Hahn M. Extended-connectivity fingerprints. *J. Chem. Inf. Model.* **50**: 742-54 (2010). |rogers2010_doi|\n.. |CI Status| image:: https://github.com/keiserlab/e3fp/workflows/CI/badge.svg?branch=master\n :target: https://github.com/keiserlab/e3fp/actions?query=workflow%3ACI\n :alt: CI Status\n.. |Docs Status| image:: http://readthedocs.org/projects/e3fp/badge/?version=latest\n :target: http://e3fp.readthedocs.io/en/latest/?badge=latest\n :alt: Documentation Status\n.. |Codecov Status| image:: https://codecov.io/github/keiserlab/e3fp/coverage.svg?branch=master\n :target: https://codecov.io/github/keiserlab/e3fp?branch=master\n :alt: Code Coverage\n.. |PyPi Version| image:: https://img.shields.io/pypi/v/e3fp.svg\n :target: https://pypi.python.org/pypi/e3fp\n :alt: Package on PyPi\n.. |Conda Version| image:: https://img.shields.io/conda/v/conda-forge/e3fp.svg\n :target: https://anaconda.org/conda-forge/e3fp\n :alt: Package on Anaconda\n.. |License| image:: https://img.shields.io/badge/license-LGPLv3-blue.svg\n :target: https://github.com/keiserlab/e3fp/blob/master/LICENSE.txt\n.. |F1000 recommended| image:: http://cdn.f1000.com.s3.amazonaws.com/images/badges/badgef1000.gif\n :target: http://f1000.com/prime/727824514?bd=1\n :alt: Access the recommendation on F1000Prime\n :width: 120px\n :scale: 75 %\n.. |bioRxiv| image:: https://img.shields.io/badge/bioRxiv-136705-blue.svg\n :target: https://doi.org/10.1101/136705\n :alt: Access the preprint on bioRxiv\n",
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