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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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get target image & smiles #102

Closed shahik closed 2 years ago

shahik commented 3 years ago

Hi, thanks for the awesome repo. How can I get a specific target structure & smiles for docking purposes? I tried, https://www.ebi.ac.uk/chembl/api/data/image/CHEMBL1914272

from chembl_webresource_client.new_client import new_client image = new_client.image image.get('CHEMBL1914272') from chembl_webresource_client.new_client import new_client molecule = new_client.molecule m1 = molecule.get('CHEMBL1914272') m1

error: (Caused by ResponseError('too many 404 error responses')) kindly let me know the solutions?

eloyfelix commented 2 years ago

ChEMBL is a compound database. To retrieve structures (pdb files) PDBe would be the place to go: https://www.ebi.ac.uk/pdbe/node/1