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Source: chemfp
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Build-Depends: debhelper (>= 7.0.50~), python-all-dev, python-openbabel, python-rdkit
Standards-Version: 3.9.3
Homepage: http://code.google.com/p/chem-fingerprints/
Vcs-Browser: http://svn.debian.org/wsvn/debichem/unstable/chemfp/
Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/chemfp
Package: python-chemfp
Section: python
Architecture: any
Depends: ${shlibs:Depends}, ${misc:Depends}, ${python:Depends}
Recommends: python-openbabel, python-rdkit
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
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