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chembl / chembl_webresource_client

Official Python client for accessing ChEMBL API
https://www.ebi.ac.uk/chembl/api/data/docs
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ctab23D is missing #107

Closed alexgcsa closed 2 years ago

alexgcsa commented 2 years ago

Hello,

When I try to run the example, I get the error:

AttributeError: 'Client' object has no attribute 'ctab23D'

Is there a way to calculate the 3D molecule structure ?

Thanks,

Alex

eloyfelix commented 2 years ago

Hello Alex, the functionality was deprecated since our logs showed no use of it for a long time. Sorry for the inconvenience.

RDKit could be used to generate 3D conformers of molecules. This blogpost show some example code of how to do it: https://iwatobipen.wordpress.com/2021/01/31/generate-conformers-script-with-rdkit-rdkit-chemoinformatics/