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

Open babel wrong H adding warning #6

Open
quantaosun opened this issue Dec 25, 2022 · 0 comments
Open

Open babel wrong H adding warning #6

quantaosun opened this issue Dec 25, 2022 · 0 comments

Comments

@quantaosun
Copy link
Owner

It has been constantly observed, that open babel some times added more H atoms to some complex aromatic structures, for example,
a pyridine was added more H it should, or failed to Kekulize the aromatic ring. In such cases, please use pymol or Maestro to open
the wrong ligand_H.pdb to fix the problem. If Maestro was used, you can just use ProteinPrep to recover the correct aromatic order then save it to overwrite the wrong one.

It should be mentioned that the probability you encounter such an issue is not very high if your small molecule contains not many N atoms in your ring system. All the errors observed has been related to N or O atom that is inside or adjacent to the ring system.

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

1 participant