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bp-kelley / descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning
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RDKit 2021.09.3 : Issue #11 is back again #14

Closed gratus907 closed 2 years ago

gratus907 commented 2 years ago

While I tried this amazing package, I was able to replicate the results from #11. 

python3.8 -c 'import rdkit;print(rdkit.__version__);from rdkit.Chem import Descriptors;print(len(Descriptors.descList))'

As you suggested in #11, I tried this and got results:

2021.09.3
123

I am using conda-forge version of RDKit on python 3.8, macOS 11 Big Sur (Apple Silicon). As you discussed, it seems like RDKit have moved fingerprints into rdkit.Chem.Fragments. Would you please look into this issue? Thanks for reading.

gratus907 commented 2 years ago

After some more investigation, I found that it was mistake in my side. RDConfig.RDDataDir showed wrong path, and this is because of my RDKit installation path was different from default. The issue is not due to decriptastorus package and can be removed by export RDBASE=/path/to/rdkit. Sorry for opening a bit unrelated issue.