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

When fetching a mol from PubChem, use 2d pos if 3d pos not found #115

Merged
merged 1 commit into from
Oct 9, 2023

Conversation

blazejba
Copy link
Contributor

@blazejba blazejba commented Oct 3, 2023

For larger molecules 3D positions are often not available at PubChem, but 2D - when all atoms lie on a plane - seem to be available in most if not all cases. The modification returns 2D pos if 3D is not available.

@blazejba blazejba requested a review from paolot-gc October 3, 2023 12:56
Copy link
Contributor

@paolot-gc paolot-gc left a comment

Choose a reason for hiding this comment

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

OK for me

@blazejba blazejba merged commit 33506f0 into main Oct 9, 2023
4 checks passed
@blazejba blazejba deleted the bb/pubchem_2d_positions branch October 9, 2023 14:09
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.

2 participants