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

Remove molsetup ring attributes that are not needed #132

Open
diogomart opened this issue Jun 12, 2024 · 0 comments
Open

Remove molsetup ring attributes that are not needed #132

diogomart opened this issue Jun 12, 2024 · 0 comments
Assignees

Comments

@diogomart
Copy link
Contributor

After the refactoring of flexibility.py (32f2469) that currently lives in the residue_molsetups branch, all attributes of rings stored in the molsetup can be removed: corner_flip, graph, and is_aromatic. The only information that is needed are the indices of the atoms that constitute the ring, which have been used as key to the molsetup.rings dictionary.

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

No branches or pull requests

2 participants