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

keep bond information in pack #14

Open
PythonFZ opened this issue Aug 26, 2024 · 0 comments
Open

keep bond information in pack #14

PythonFZ opened this issue Aug 26, 2024 · 0 comments

Comments

@PythonFZ
Copy link
Member

  • allow pack to work with rdkit molecules and use rdkit to write pdb files containing bond information
  • compute connectivity in the ase.atoms object (using rdkit or v.d.W distances) and use them
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@PythonFZ