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mmpdb: An Open Source Matched Molecular Pair Platform for Large Multi-Property Datasets
preprintsubmitted on 19.03.2018, 12:32 and posted on 19.03.2018, 18:25 by Andrew Dalke, Jerome Hert, Christian Kramer
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.