Metadata-Version: 1.1
Name: e3fp
Version: 1.2.2
Summary: Molecular 3D fingerprinting
Home-page: https://github.com/keiserlab/e3fp
Author: Seth Axen
Author-email: seth.axen@gmail.com
License: LGPLv3
Download-URL: https://github.com/keiserlab/e3fp/tarball/1.2.2
Description: E3FP: Extended 3-Dimensional FingerPrint
        ========================================
        
        |Docs Status| |CI Status| |Coveralls 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
        .. |Coveralls Status| image:: https://coveralls.io/repos/github/keiserlab/e3fp/badge.svg?branch=master
           :target: https://coveralls.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
        
Keywords: e3fp 3d molecule fingerprint conformer
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
Classifier: Operating System :: OS Independent
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Developers
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
