SMILES generation by RKDit vs. ChEMBL #1318
Description
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