mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets

Matched molecular pair analysis (MMPA)
enables the automated and
systematic compilation of medicinal chemistry rules from compound/property
data sets. 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 data sets 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 https://github.com/rdkit/mmpdb.