chemfp

downloads

chemfp is a set of command-lines tools for generating cheminformaticsnfingerprints and searching those fingerprints by Tanimoto similarity,nas well as a Python library which can be used to build new tools.nnThese algorithms are designed for the dense, 100-10,000 bitnfingerprints which occur in small-molecule/pharmaceuticalnchemisty. The Tanimoto search algorithms are implemented in C fornperformance and support both threshold and k-nearest searches.nnFingerprint generation can be done either by extracting existingnfingerprint data from an SD file or by using an existing chemistryntoolkit. chemfp supports the Python libraries from Open Babel,nOpenEye, and RDKit toolkits.n

Home http://code.google.com/p/chem-fingerprints/
Versions 1.1p1
License MIT License
Recipe https://github.com/bioconda/bioconda-recipes/tree/master/recipes/chemfp

Installation

With an activated Bioconda channel (see 2. Set up channels), install with:

conda install chemfp

and update with:

conda update chemfp

docker

A Docker container is available at https://quay.io/repository/biocontainers/chemfp.