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

Fixes #7367 #7426

Merged
merged 4 commits into from
May 16, 2024
Merged

Fixes #7367 #7426

merged 4 commits into from
May 16, 2024

Conversation

ricrogz
Copy link
Contributor

@ricrogz ricrogz commented May 8, 2024

Fixes #7367

The cause of the issue is simply that we don't consider the Chem.CXSmilesFields.CX_BOND_ATROPISOMER SMILES extension when computing the registration hash. Fixing the issue is as simple as adding it to the flags we use.

While working on this, I noticed that wedgeBondsFromAtropisomers() is missing a check for ring info, since both WedgeBondFromAtropisomerOneBond2d() and WedgeBondFromAtropisomerOneBond3d require ring info and call minBondRingSize().

Copy link
Member

@greglandrum greglandrum left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

LGTM

@greglandrum greglandrum merged commit bedd58e into rdkit:master May 16, 2024
12 checks passed
@ricrogz ricrogz deleted the issue_7367 branch May 16, 2024 11:31
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.

RegistrationHash.GetMolLayers does not distinguish atropisomers
2 participants