Rdkit upgrade - Githubissues

ATOMScience-org / AMPL

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

MIT License

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Rdkit upgrade #342

Closed mauvais2 closed 3 months ago

mauvais2 commented 3 months ago

Updated pip README to include m chip
Currently dc 2.7.1 will install rdkit 2023.9.6. Pinned to use rdkit 2024.03.3.

paulsonak commented 3 months ago

Hi, it needs to be 2023.03.03. There's no good test to see if it fails, but the warning that pops up here needs to be gone: https://github.com/rdkit/rdkit/issues/7364

mauvais2 commented 3 months ago

Changed the pip to rdkit 2023.3.3.
Verified with test provided in rdkit/rdkit#7364 that no warnings appear.
Ran ampl unit tests. No errors found.