python-chemfp_1.1p1-2.1_amd64.deb


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Description

python-chemfp - cheminformatics fingerprints file formats and tools

Distribution: Ubuntu 16.04 LTS (Xenial Xerus)
Repository: Ubuntu Universe amd64
Package name: python-chemfp
Package version: 1.1p1
Package release: 2.1
Package architecture: amd64
Package type: deb
Installed size: 793 B
Download size: 155.69 KB
Official Mirror: archive.ubuntu.com
Chem-fingerprints is a set of formats and related tools for the storage, exchange, and search of cheminformatics fingerprint data sets. It translates fingerprints from the OpenBabel and RDKIT and cheminformatics packages (as well as the proprietary OEChem package) into the binary FPS format. Besides Python modules, it provides the following tools: * sdf2fps - Extract fingerprint data from SD tags * ob2fps - Use OpenBabel to generate fingerprints from structures * rdkit2fps - Use RDKit to generate fingerprints from structures * oe2fps - Use OEChem/OEGraphSim to generate fingerprints from structures * simsearch - Do threshold or k-nearest neighbor Tanimoto similarity searches between two FPS files

Alternatives

Provides

  • python2.7-chemfp

    Download

    Source package: chemfp

    Install Howto

    1. Update the package index:
      # sudo apt-get update
    2. Install python-chemfp deb package:
      # sudo apt-get install python-chemfp

    Files

    • /usr/bin/ob2fps
    • /usr/bin/oe2fps
    • /usr/bin/rdkit2fps
    • /usr/bin/sdf2fps
    • /usr/bin/simsearch
    • /usr/lib/python2.7/dist-packages/_chemfp.so
    • /usr/lib/python2.7/dist-packages/chemfp-1.1p1.egg-info
    • /usr/lib/python2.7/dist-packages/chemfp/Watcher.py
    • /usr/lib/python2.7/dist-packages/chemfp/__init__.py
    • /usr/lib/python2.7/dist-packages/chemfp/arena.py
    • /usr/lib/python2.7/dist-packages/chemfp/argparse.py
    • /usr/lib/python2.7/dist-packages/chemfp/bitops.py
    • /usr/lib/python2.7/dist-packages/chemfp/decoders.py
    • /usr/lib/python2.7/dist-packages/chemfp/encodings.py
    • /usr/lib/python2.7/dist-packages/chemfp/error_handlers.py
    • /usr/lib/python2.7/dist-packages/chemfp/fps_io.py
    • /usr/lib/python2.7/dist-packages/chemfp/fps_search.py
    • /usr/lib/python2.7/dist-packages/chemfp/io.py
    • /usr/lib/python2.7/dist-packages/chemfp/openbabel.py
    • /usr/lib/python2.7/dist-packages/chemfp/openbabel_patterns.py
    • /usr/lib/python2.7/dist-packages/chemfp/openeye.py
    • /usr/lib/python2.7/dist-packages/chemfp/openeye_patterns.py
    • /usr/lib/python2.7/dist-packages/chemfp/pattern_fingerprinter.py
    • /usr/lib/python2.7/dist-packages/chemfp/rdkit.py
    • /usr/lib/python2.7/dist-packages/chemfp/rdkit_patterns.py
    • /usr/lib/python2.7/dist-packages/chemfp/rdmaccs.patterns
    • /usr/lib/python2.7/dist-packages/chemfp/sdf_reader.py
    • /usr/lib/python2.7/dist-packages/chemfp/search.py
    • /usr/lib/python2.7/dist-packages/chemfp/slow.py
    • /usr/lib/python2.7/dist-packages/chemfp/substruct.patterns
    • /usr/lib/python2.7/dist-packages/chemfp/types.py
    • /usr/lib/python2.7/dist-packages/chemfp/commandline/__init__.py
    • /usr/lib/python2.7/dist-packages/chemfp/commandline/cmdsupport.py
    • /usr/lib/python2.7/dist-packages/chemfp/commandline/fpsmerge.py
    • /usr/lib/python2.7/dist-packages/chemfp/commandline/ob2fps.py
    • /usr/lib/python2.7/dist-packages/chemfp/commandline/oe2fps.py
    • /usr/lib/python2.7/dist-packages/chemfp/commandline/rdkit2fps.py
    • /usr/lib/python2.7/dist-packages/chemfp/commandline/sdf2fps.py
    • /usr/lib/python2.7/dist-packages/chemfp/commandline/simsearch.py
    • /usr/lib/python2.7/dist-packages/chemfp/futures/__init__.py
    • /usr/lib/python2.7/dist-packages/chemfp/futures/_base.py
    • /usr/lib/python2.7/dist-packages/chemfp/futures/_compat.py
    • /usr/lib/python2.7/dist-packages/chemfp/futures/process.py
    • /usr/lib/python2.7/dist-packages/chemfp/futures/thread.py
    • /usr/lib/python2.7/dist-packages/chemfp/progressbar/__init__.py
    • /usr/lib/python2.7/dist-packages/chemfp/progressbar/compat.py
    • /usr/lib/python2.7/dist-packages/chemfp/progressbar/widgets.py
    • /usr/share/doc/python-chemfp/README
    • /usr/share/doc/python-chemfp/changelog.Debian.gz
    • /usr/share/doc/python-chemfp/copyright
    • /usr/share/man/man1/ob2fps.1.gz
    • /usr/share/man/man1/rdkit2fps.1.gz
    • /usr/share/man/man1/sdf2fps.1.gz
    • /usr/share/man/man1/simsearch.1.gz

    Changelog

    2014-11-14 - Andrey Rahmatullin <wrar@debian.org> chemfp (1.1p1-2.1) unstable; urgency=medium * Non-maintainer upload. * Drop unnecessary build dependency on python-unit (Closes: #768703).

    2013-05-30 - Debichem Team <debichem-devel@lists.alioth.debian.org> chemfp (1.1p1-2) unstable; urgency=low [ Daniel Leidert ] * debian/rules (override_dh_auto_build): Disable -mssse3 flag on architectures that don't support it to fix FTBFS.

    2013-05-27 - Debichem Team <debichem-devel@lists.alioth.debian.org> chemfp (1.1p1-1) unstable; urgency=low * New upstream release (Closes: #702389). [ Daniel Leidert ] * debian/control: Added Provides field. (Build-Depends): Added python-unit and versioned python-all-dev. (Standards-Version): Bumped to 3.9.4. (Description): Minor improvements. * debian/copyright: Updated. * debian/*.1: Updated by help2man. * debian/rules: Enable tests (passing tests is allowed to fail). Enable hardening. * debian/watch: Added.

    2012-06-08 - Michael Banck <mbanck@debian.org> chemfp (1.0-1) unstable; urgency=low * Initial release (Closes: #676658).

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