Analytical Chemistry

mmpdb: An Open Source Matched Molecular Pair Platform for Large Multi-Property Datasets

Christian Kramer F. Hoffmann-La Roche Ltd


We present mmpdb, an open source Matched Molecular Pair (MMP) platform to create, compile, store, retrieve, and use MMP rules. mmpdb is suitable for the large datasets typically found in pharmaceutical and agrochemical companies and provides new algorithms for fragment canonicalization and stereochemistry handling. The platform is written in Python and based on the RDKit toolkit. mmpdb is freely available.


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