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

MDL format should read radicals to set total spin multiplicity #1768

Open
ghutchis opened this issue Nov 8, 2024 · 0 comments
Open

MDL format should read radicals to set total spin multiplicity #1768

ghutchis opened this issue Nov 8, 2024 · 0 comments
Labels
file-format relevant to IO file formats

Comments

@ghutchis
Copy link
Member

ghutchis commented Nov 8, 2024

If you import from MDL Molfile / SDfile, the code should read the M RAD lines to track spin multiplicity.

e.g.
V2000
M RAD 1 1 2
V3000
M V30 1 C 0.004896 0.205987 0.000000 0 RAD=2
@ghutchis ghutchis added the file-format relevant to IO file formats label Dec 2, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
file-format relevant to IO file formats
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@ghutchis