Matched molecular pair database mmpdb 3.1 released

mmpdb 3.0, released May 2023, merged three development tracks:

– create and query 1-cut med chem transformations as described in Awale et al., The Playbooks of Medicinal Chemistry Design Moves, J. Chem. Inf. Model. 2021, 61, 2, 729–742

– support indexing large datasets on a distributed cluster

– replace the hash-based fingerprint environment with a SMARTS/pseudo-SMILES description

Version 3.1 adds support for the 2- and 3-cut med chem transformations described by Awale et al.

There are also a few feature improvements, some performance tuning, and bug fixes. See the CHANGELOG for details.

Full details on GitHub

The package has been tested on Python 3.9 and 3.10. It should work under newer versions of Python.

You will need a copy of the RDKit cheminformatics toolkit, available from , which in turn requires NumPy. You will also need SciPy, peewee, and click. The latter three are listed as dependencies in setup.cfg and should be installed automatically.

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