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.

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

Fix rings in drugs smiles list #322

Open
wants to merge 1 commit into
base: development
Choose a base branch
from
Open

Fix rings in drugs smiles list #322

wants to merge 1 commit into from

Conversation

Lyq322
Copy link
Collaborator

@Lyq322 Lyq322 commented Sep 5, 2024

Issue #315
I only changed the SMILES list but not the smarts, is that going to lead to errors?

@Sulstice
Copy link
Collaborator

It will not, @ANUGAMAGE Review this PR. You need to cross reference the smiles and IUPAC to the Rings in drugs paper: https://pubs.acs.org/doi/10.1021/jm4017625.

Make sure naming and structures are correct.

@Sulstice
Copy link
Collaborator

@Lyq322 Can you remove the SMARTS? We aren't going to regulate that.

@Sulstice Sulstice linked an issue Sep 13, 2024 that may be closed by this pull request
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

SS-184: Predict New Rings to Pass FDA Trials Phase III
2 participants