pnnl / isicle

In silico chemical library engine for high-accuracy chemical property prediction
BSD 3-Clause "New" or "Revised" License
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install failure, rdkit ModuleNotFoundError #18

Closed jessbade closed 10 months ago

jessbade commented 1 year ago

Ongoing RDKit issue impacting Python v3.9 (osx-arm64) (see: https://github.com/conda-forge/rdkit-feedstock/issues/120, status: closed). Following ISiCLE install instructions, pip install isicle fails due to ModuleNotFoundError: No module named 'rdkit'. Package manager places rdkit & xcbgen (a dependency of rdkit) into incorrect Python distributions within environment.

Current resolution:

jessbade commented 1 year ago

Looks like this was resolved by https://github.com/conda-forge/rdkit-feedstock/pull/121. Current RDKit specification is pre-fix. Testing RDKit version uptick.

jessbade commented 10 months ago

Resolved by commit 7b5abc6.