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

Bug in the calculation of the Hydrogens in CDXML molecule importer #225

Open
fabioacl opened this issue May 3, 2024 · 0 comments
Open

Bug in the calculation of the Hydrogens in CDXML molecule importer #225

fabioacl opened this issue May 3, 2024 · 0 comments

Comments

@fabioacl
Copy link
Contributor

fabioacl commented May 3, 2024

There is a bug in the computation of the number of hydrogens when using the CDXML importer widget. I tried it with the CDXML file of the molecule 013a and it returned me C42H12Br2 instead of C42H26Br2.

aiidalab-empa-surfaces/surfaces_tools/widgets/cdxml.py

Line 102 in 9d9e266

def add_h(atoms):

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
@fabioacl