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

WARNING: Proton(s) added/removed #34

Open
jchodera opened this issue Sep 9, 2019 · 0 comments
Open

WARNING: Proton(s) added/removed #34

jchodera opened this issue Sep 9, 2019 · 0 comments

Comments

@jchodera
Copy link
Member

jchodera commented Sep 9, 2019

When calling

cmiles_ids = cmiles.get_molecule_ids(smiles)

I noticed lots of warnings like

[21:36:18] WARNING: Proton(s) added/removed

Since any addition of protons would cause the mapped atoms to get all screwed up, isn't this a bad thing? Should we throw an exception in these cases?
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