-
Notifications
You must be signed in to change notification settings - Fork 35
Issues: isayevlab/Auto3D_pkg
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
Author
Label
Projects
Milestones
Assignee
Sort
Issues list
Optimization engine did not run and no 3D structure converged.
#72
opened Feb 23, 2024 by
shalemeghana
Apply the get_most_stable_tautomer function to pandas dataframe (from csv)
#71
opened Feb 18, 2024 by
mmagithub
Question: Can you generate just the tautomer and stereoisomer SMILES (no geom opt)?
#63
opened Jan 4, 2024 by
craldaz
Protonation states and SMD solvent inclusion
enhancement
New feature or request
#36
opened Mar 16, 2023 by
mmagithub
ProTip!
Add no:assignee to see everything that’s not assigned.