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 https://github.com/rdkit/mmpdb
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python -m pip install mmpdb |
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 http://rdkit.org/ , 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.