python-chemfp - 1.1p1-2.1 main

Chem-fingerprints is a set of formats and related tools for the storage,
exchange, and search of cheminformatics fingerprint data sets.
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It translates fingerprints from the OpenBabel and RDKIT and
cheminformatics packages (as well as the proprietary OEChem package)
into the binary FPS format.
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Besides Python modules, it provides the following tools:
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* 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