https://github.com/keiserlab/e3fp

3D molecular fingerprints
https://github.com/keiserlab/e3fp

3d cheminformatics e3fp fingerprint molecular python

Last synced: about 1 month ago
JSON representation

3D molecular fingerprints

• Host: GitHub
• URL: https://github.com/keiserlab/e3fp
• Owner: keiserlab
• License: lgpl-3.0
• Created: 2015-09-15T18:51:18.000Z (about 9 years ago)
• Default Branch: master
• Last Pushed: 2022-12-21T13:49:50.000Z (almost 2 years ago)
• Last Synced: 2024-09-26T20:48:00.158Z (about 2 months ago)
• Topics: 3d, cheminformatics, e3fp, fingerprint, molecular, python
• Language: Python
• Homepage:
• Size: 8.08 MB
• Stars: 121
• Watchers: 22
• Forks: 33
• Open Issues: 16
• Metadata Files:
  • Readme: README.rst
  • License: LICENSE.txt

Awesome Lists containing this project

README

        
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 `__.

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] |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