Filewatcher File Search File Search
Catalog
Content Search
» » » » »

python-chemfp

Cheminformatics fingerprints file formats and tools

Variants:
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

Homepage:
Package version:1.0-1
Architecture:mips
Distribution:Debian
Filename:python-chemfp_1.0-1_mips.deb

/usr/share/doc/python-chemfp/README

                       chemfp 1.0

A Python library and set of tools for working with cheminformatics
fingerprint data.

Copyright under "the MIT license." See COPYING for details.

See THANKS for the people who have contributed in some fashion.  (If
I've left your name out or didn't credit you correctly, let me know.)

Install in the normal Python way:

  python setup.py install

(You may need a 
more»

/usr/share/man/man1/ob2fps.1.gz

OB2FPS(1)                   User Commands                  OB2FPS(1)



NAME
       ob2fps - ob2fps

DESCRIPTION
       usage:  ob2fps [-h] [--FP2 | --FP3 | --FP4 | --MACCS | --sub‐
       struct | --rdmaccs]

              [--id-tag NAME] [--in FORMAT] [-o FILENAME]  [--errors
              {strict,report,ignore}] [filenames [filenames ...]]

       Generate FPS fingerprints from a structure fi
more»

/usr/share/man/man1/rdkit2fps.1.gz

RDKIT2FPS(1)                User Commands               RDKIT2FPS(1)



NAME
       rdkit2fps - rdkit2fps

DESCRIPTION
       usage:  rdkit2fps [-h] [--RDK] [--fpSize INT] [--minPath INT]
       [--maxPath INT]

              [--nBitsPerHash  INT]  [--useHs  USEHS]   [--maccs166]
              [--substruct]  [--rdmaccs]  [--id-tag NAME] [--in FOR‐
              MAT] [-o FILENAME]  [--errors  {st
more»

/usr/share/man/man1/sdf2fps.1.gz

SDF2FPS(1)                  User Commands                 SDF2FPS(1)



NAME
       sdf2fps - sdf2fp
more»

/usr/share/man/man1/simsearch.1.gz

SIMSEARCH(1)                User Commands               SIMSEARCH(1)



NAME
       simsearch - sims
more»

/usr/share/doc/python-chemfp/changelog.Debian.gz

chemfp (1.0-1) unstable; urgency=low

  * Initial release (Closes: #676658).

 -- Michael Banck <mba
more»

/usr/share/doc/python-chemfp/changelog.gz

What's new in 1.0
==================

The chemfp format is now a tab-delimited format. I talked with
more»

/usr/share/doc/python-chemfp/TODO.Debian

 * Figure out how to run the test suite

Browse inside python-chemfp_1.0-1_mips.deb

         [DIR]DEBIAN/ (4)  65535+ mirrors
         [DIR]usr/ (3)  65535+ mirrors

Download python-chemfp_1.0-1_mips.deb

Results 1 - 1 of 1
Help - FTP Sites List - Software Dir.
Search over 15 billion files
© 1997-2016 FileWatcher.com