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

Substructure matcher finds implicit hydrogens as atoms #1872

Open
AlexanderSavelyev opened this issue Mar 23, 2024 · 0 comments
Open

Substructure matcher finds implicit hydrogens as atoms #1872

AlexanderSavelyev opened this issue Mar 23, 2024 · 0 comments
Labels
Bug Hydrogens Bucket: Fold-unfold hydrogens related issues Priority: Medium
Projects

Comments

@AlexanderSavelyev
Copy link
Collaborator

Steps to Reproduce

smiles = "C";
smarts = "[!#6]";
Indigo indigo = new Indigo();
IndigoObject pattern = indigo.loadSmarts(smarts);
IndigoObject molecule = indigo.loadMolecule(smiles);
IndigoObject match = indigo.substructureMatcher(molecule).match(pattern);
if (match !=null) // a match is produced here. Working correctly for version 1.12. 

Actual behavior
Match returns non-zero result for implicit hydrogens

Expected behavior
There should be no match for implicit hydrogens

Environment details:

  • 1.18
@AlexanderSavelyev AlexanderSavelyev added this to the Indigo-1.20.0-rc.1 milestone Mar 23, 2024
@AlexanderSavelyev AlexanderSavelyev added this to Product Backlog in Indigo via automation Mar 23, 2024
@AlexeyGirin AlexeyGirin added Bug Hydrogens Bucket: Fold-unfold hydrogens related issues labels Apr 17, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Bug Hydrogens Bucket: Fold-unfold hydrogens related issues Priority: Medium
Projects
Indigo
  
Product Backlog
Development

No branches or pull requests

4 participants