On Wed, Sep 21, 2011 at 12:36 AM, Andrew Dalke
dalke *
dalkescientific.com <owner-chemistry],[ccl.net> wrote:
Sent to CCL by: Andrew Dalke [dalke*o*dalkescientific.com]
I've just released version 1.0 of my chemfp project.
chemfp is a free set of command-line tools, and the underlying Python
software library, for generating cheminformatics fingerprint files
and searching them based on Tanimoto similarity.
It can use the Open Babel, OEChem, or RDKit chemistry toolkits
to convert structure files into fingerprint files. It also has
a tool to extract fingerprints from fields in an SD file, including
special support for PubChem's CACTVS substructure field.
The similarity search program does fast Tanimoto searches of
a set of queries against a set of targets, with a user-defined
minimum threshold score and/or a k-nearest neighbors option.
For more information, follow these links:
ÂProject home page: http://code.google.com/p/chem-fingerprints/
ÂDocumentation: http://readthedocs.org/docs/chemfp/en/latest/
ÂDirect download: http://chem-fingerprints.googlecode.com/files/chemfp-1.0.tar.gz
Let me know if you find it useful, or if there are any problems.
          Â
    ÂAndrew Dalke
          Â
    Âdalke+*+dalkescientific.com
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