Bug#676658: ITP: chemfp -- Cheminformatics fingerprints file formats and tools

[Michael Banck <mbanck@debian.org>]

Package: wnpp
Severity: wishlist
Owner: Debichem Team <debichem-devel@lists.alioth.debian.org>


* Package name    : chemfp
  Version         : 1.0
  Upstream Author : Andrew Dalke <dalke@dalkescientific.com>
* URL             : http://code.google.com/p/chem-fingerprints/
* License         : MIT
  Programming Lang: C/Python
  Description     : Cheminformatics fingerprints file formats and tools

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