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MongoDB Chemistry

Chemical similarity search implementation in MongoDB, with performance analysis.

See this blog post for more information.

See also:

Installation

Mac OS X

brew install rdkit mongodb
pip install git+https://github.com/mcs07/mongodb-chemistry.git

Ubuntu

See scripts/bootstrap.sh.

Usage

A simple example:

mchem load mymols.sdf
mchem addfp
mchem countfp
mchem similar O=C(Oc1ccccc1C(=O)O)C

See scripts/chembl.sh for a more detailed example.