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mmpdb.pdf (679.64 kB)
mmpdb: An Open Source Matched Molecular Pair Platform for Large Multi-Property Datasets
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submitted on 19.03.2018, 12:32 and posted on 19.03.2018, 18:25by 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.