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chembl / GLaDOS

Web Interface for ChEMBL @ EMBL-EBI
https://www.ebi.ac.uk/chembl/
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SMILES generation by RKDit vs. ChEMBL #1318

Open Emma-Manners opened 1 year ago

Emma-Manners commented 1 year ago

ChEMBL is using RDKit to generate SMILES but a discrepancy in the SMILES in ChEMBL versus those generated by RDKit (version 2022.09.4) was identified:

e.g.

Version 2022.09.4 RDKit SMILES: CO[C@H]1CC@HCc2cc(cc(Cl)c2O)NC(=O)C(C)=CCCC@HC@@HC(C)=CC@H[C@H]1O

ChEMBL SMILES: CO[C@H]1CC@HCc2cc(cc(Cl)c2O)NC(=O)/C(C)=C/CCC@HC@@H/C(C)=C/C@H[C@H]1O