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SMILES generation by RKDit vs. ChEMBL

Open Emma-Manners opened this issue 1 year ago • 0 comments

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

Emma-Manners avatar Jun 07 '23 09:06 Emma-Manners