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

(RDKit limitation) Hydrogen isotope-induced chirality can't be preserved #297

Closed
rwxayheee opened this issue Dec 26, 2024 · 1 comment
Closed

(RDKit limitation) Hydrogen isotope-induced chirality can't be preserved #297

rwxayheee opened this issue Dec 26, 2024 · 1 comment
Labels
invalid This doesn't seem right

Comments

@rwxayheee
Copy link
Contributor

rwxayheee commented Dec 26, 2024 •
edited
Loading

Posting this as a known issue. The hydrogen isotope-induced chirality is out of the scope of information in our current REMARKS section in the ligand PDBQT file. But this is more of an RDKit limitation.

Based on: rdkit/rdkit#7410
It seems like the chirality tags (@, @@) in Smiles can't be used for (hydrogen) isotope-induced chirality.

Version of RDKit: 2024.03.4

I tried (O)[C@@]([3#1])([2#1])C and (O)[C@@]([3H])([2H])C. Neither is a valid Smiles for Chem.MolFromSmiles at the moment.

I don't have a quick walkaround.

This is related to #295. Could not be fixed by #296.
@rwxayheee rwxayheee mentioned this issue Dec 26, 2024
Closed
@rwxayheee rwxayheee added the invalid This doesn't seem right label Dec 26, 2024
@rwxayheee rwxayheee mentioned this issue Dec 26, 2024
Merged
@rwxayheee
Copy link
Contributor Author

This is not a valid complaint. sorry! closing as invalid

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
invalid This doesn't seem right
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@rwxayheee