Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

SMILES generation by RKDit vs. ChEMBL #1318

Open
Emma-Manners opened this issue Jun 7, 2023 · 0 comments
Open

SMILES generation by RKDit vs. ChEMBL #1318

Emma-Manners opened this issue Jun 7, 2023 · 0 comments
Labels
compounds external-testing rdkit

Comments

@Emma-Manners
Copy link

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
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
compounds external-testing rdkit
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@Emma-Manners