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Releases: rdkit/mmpdb

mmpdb-3.1.1

12 Jan 17:32
@chem-bio chem-bio
v3.1.1
cc05fb6
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New release after merge of pull request #66 to fix _smilesAtomOutputOrder parsing for RDKit 2024.03.6 or newer.

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mmpdb-3.1

20 Dec 14:36
@chem-bio chem-bio
v3.1
befd7a0
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mmpdb-3.1

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.

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mmpdb-2.1

09 May 18:35
@adalke adalke
v2.1
3c361c6
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mmpdb-2.1

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.

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