[Rdkit-discuss] mmpdb 3.1

[Andrew D. <da...@da...>]

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...@da...