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

Add more informative error messages when get_charges fails #230

Open
jchodera opened this issue Jul 7, 2016 · 0 comments
Open

Add more informative error messages when get_charges fails #230

jchodera opened this issue Jul 7, 2016 · 0 comments

Comments

@jchodera
Copy link
Member

jchodera commented Jul 7, 2016

It would be useful to provide more informative error messages when get_charges() fails if common failure scenarios are detected.

Common scenarios:

  • Molecule contains multiple atoms, but no bonds. This is usually the result of loading a PDB file that contains a small molecule, but no CONECT records.
  • Molecule contains a single atom. Ions, like Na+, cannot be charged by this method. cc: Errors with get charges in generateResidueTemplete #229
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
@jchodera