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

preprint
submitted 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.

History

Email Address of Submitting Author

Christian.Kramer@roche.com

Email Address(es) for Other Author(s)

Jerome.Hert@roche.com dalke@dalkescientific.com

Institution

F. Hoffmann-La Roche Ltd

Country

Switzerland

ORCID For Submitting Author

0000-0001-8663-5266

Declaration of Conflict of Interest

No conflict of interest

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