Skip to content

Releases: rdkit/mmpdb

mmpdb-3.1

20 Dec 14:36
befd7a0
Compare
Choose a tag to compare

This version includes some functionality improvements, see CHANGELOG.md for more information.
It also adds functionality to create and query med chem transformations as in Awale M et al., The Playbooks of Medicinal Chemistry Design Moves, J. Chem. Inf. Model. 2021, 61, 2, 729–742.

mmpdb-2.1

09 May 18:35
3c361c6
Compare
Choose a tag to compare

This release adds support for changes in the SMILES output format for wildcard atoms for RDKit 2018_03_1. The older version required "[]" while the newer version allowed both "[]" and "*".

The "setup.py" configuration was also improved to include the "tests/" files as part of the source distribution, to include building binary wheels, and to support uploads to PyPI.