:orphan:  .. only available via index, not via toctree

.. title:: Package Recipe 'chemfp'
.. highlight: bash

chemfp
======

.. conda:recipe:: chemfp
   :replaces_section_title:
   :noindex:

   chemfp is a set of command\-lines tools for generating cheminformatics fingerprints and searching those
   fingerprints by Tanimoto similarity\, as well as a Python library which can be used to build new tools.

   These algorithms are designed for the dense\, 100\-10\,000 bit
   fingerprints which occur in small\-molecule\/pharmaceutical
   chemisty. The Tanimoto search algorithms are implemented in C for
   performance and support both threshold and k\-nearest searches.

   Fingerprint generation can be done either by extracting existing
   fingerprint data from an SD file or by using an existing chemistry
   toolkit. chemfp supports the Python libraries from Open Babel\,
   OpenEye\, and RDKit toolkits.


   :homepage: https://chemfp.com
   :license: MIT
   :recipe: /`chemfp <https://github.com/bioconda/bioconda-recipes/tree/master/recipes/chemfp>`_/`meta.yaml <https://github.com/bioconda/bioconda-recipes/tree/master/recipes/chemfp/meta.yaml>`_
   :links: doi: :doi:`10.1186/s13321-019-0398-8`, usegalaxy-eu: :usegalaxy-eu:`ctb_chemfp_mol2fps`

   


.. conda:package:: chemfp

   |downloads_chemfp| |docker_chemfp|

   :versions:
      
      
      .. raw:: html

         <details><summary><span class="truncated-version-list"><code>1.6.1-2</code>,  <code>1.6.1-1</code>,  <code>1.6.1-0</code>,  <code>1.6-0</code>,  <code>1.5-0</code>,  <code>1.4-1</code>,  <code>1.4-0</code>,  <code>1.3-1</code>,  <code>1.3-0</code>,  </span></summary>
      

      ``1.6.1-2``,  ``1.6.1-1``,  ``1.6.1-0``,  ``1.6-0``,  ``1.5-0``,  ``1.4-1``,  ``1.4-0``,  ``1.3-1``,  ``1.3-0``,  ``1.3a1-0``,  ``1.1p1-0``

      
      .. raw:: html

         </details>
      

   
   :depends libgcc-ng: ``>=10.3.0``
   :depends openbabel: 
   :depends python: ``>=2.7,<2.8.0a0``
   :depends python_abi: ``2.7.* *_cp27mu``
   :depends rdkit: 
   :requirements:

   .. rubric:: Installation

  You need a conda-compatible package manager
  (currently either `micromamba <https://mamba.readthedocs.io>`_, `mamba <https://mamba.readthedocs.io>`_, or `conda <https://docs.conda.io/projects/conda>`_)
  and the Bioconda channel already activated (see :ref:`set-up-channels`).

  While any of above package managers is fine, it is currently recommended to use either
  micromamba or mamba (see `here <https://mamba.readthedocs.io>`_ for installation instructions).
  We will show all commands using mamba below, but the arguments are the same for the two
  others.

  Given that you already have a conda environment in which you want to have this package, install with::

      mamba install chemfp

   and update with::

      mamba update chemfp

  To create a new environment, run::

      mamba create --name myenvname chemfp

  with ``myenvname`` being a reasonable name for the environment
  (see e.g. the `mamba docs <https://mamba.readthedocs.io>`_ for details and further options).

  Alternatively, use the docker container::

      docker pull quay.io/biocontainers/chemfp:<tag>

   (see `chemfp/tags`_ for valid values for ``<tag>``)


.. |downloads_chemfp| image:: https://img.shields.io/conda/dn/bioconda/chemfp.svg?style=flat
   :target: https://anaconda.org/bioconda/chemfp
   :alt:   (downloads)
.. |docker_chemfp| image:: https://quay.io/repository/biocontainers/chemfp/status
   :target: https://quay.io/repository/biocontainers/chemfp
.. _`chemfp/tags`: https://quay.io/repository/biocontainers/chemfp?tab=tags


.. raw:: html

    <script>
        var package = "chemfp";
        var versions = ["1.6.1","1.6.1","1.6.1","1.6","1.5"];
    </script>






Download stats
-----------------

.. raw:: html
    :file: ../../templates/package_dashboard.html

Link to this page
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.. |install-with-bioconda| image:: https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg?style=flat
   :target: http://bioconda.github.io/recipes/chemfp/README.html