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

Be consistent with SMILES, InChI(Keys) standardized from Wikidata #109

Open
Adafede opened this issue Mar 25, 2024 · 1 comment
Open

Be consistent with SMILES, InChI(Keys) standardized from Wikidata #109

Adafede opened this issue Mar 25, 2024 · 1 comment

Comments

@Adafede
Copy link
Contributor

Adafede commented Mar 25, 2024

Until ffcd80b we were using the original SMILES and not the standardized one. But descriptors, InChI(Keys), etc are generated on the standardized one, leading the new tests failing.

@bjonnh We need to decide how to proceed, probably keeping the original SMILES somewhere but not as it is right now
Adafede added a commit that referenced this issue Mar 25, 2024
@Adafede
See #109
07f5cb1
Adafede added a commit that referenced this issue Mar 25, 2024
@Adafede
See #109
4c36314
@Adafede
Copy link
Contributor Author

Adafede commented Mar 25, 2024

Fixed but worth a check

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

No branches or pull requests
1 participant
@Adafede