MCS test fails with most recent version of rdkit

MobleyLab / Lomap

Alchemical mutation scoring map

MIT License

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Closed ppxasjsm closed 2 years ago

ppxasjsm commented 5 years ago

The test for MCS passes with RDKIT version 2018.03, but fails with version 2018.09. Something worth investigating.

For now, I'd suggest dependency of rdkit<=2018.03

davidlmobley commented 5 years ago

Sounds reasonable to pin to that for now and yes, we'll need to investigate.

cc @nividic who I think may be starting to need this soon too. :)

davidlmobley commented 2 years ago

Closing this; maintenance moved to github.com/OpenFreeEnergy/Lomap.