Macs in Chemistry

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


An interesting paper on chemrxiv DOI

Matched Molecular Pair Analysis (MMPA) enables the automated and systematic compilation of medicinal chemistry rules from compound/property datasets. Here 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. It is freely available from

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