Hi everyone,
We have released mmpdb 3.1, which you can get from
https://github.com/rdkit/mmpdb .
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.
Andrew
da...@dalkescientific.com
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