-
Notifications
You must be signed in to change notification settings - Fork 1
Issues: xiaoruiDong/RDMC
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
Add all notebooks to test
enhancement
New feature or request
good first issue
Good for newcomers
unit test
#98
opened May 29, 2024 by
shihchengli
Resonance Structure Generation: different starting structures
bug
Something isn't working
#97
opened May 23, 2024 by
xiaoruiDong
TS-EGNN doesn't work smoothly with PyG 2.5
bugs or issue in dependencies
#93
opened Mar 28, 2024 by
xiaoruiDong
xtb-python is no longer actively developed
bugs or issue in dependencies
#92
opened Mar 28, 2024 by
xiaoruiDong
XTB gaussian workaround doesn't work with some versions of XTB
bugs or issue in dependencies
#91
opened Mar 28, 2024 by
xiaoruiDong
Charge Imbalance for a case in Resonance Structure Generation
bug
Something isn't working
#84
opened Feb 26, 2024 by
xiaoruiDong
Witness atom iteration very slow with mol.GetAtoms
bugs or issue in dependencies
#69
opened Sep 15, 2023 by
xiaoruiDong
Run optimization or verification for different conformers in parallel
enhancement
New feature or request
#44
opened Nov 24, 2022 by
shihchengli
RDKit and Openbabel cannot optimize [H] and [O] involved complex
bugs or issue in dependencies
#2
opened Jun 28, 2021 by
xiaoruiDong
Openbabel 3.1 has a mistake in generating radical molecules from XYZs
bugs or issue in dependencies
#1
opened Jun 27, 2021 by
xiaoruiDong
ProTip!
Updated in the last three days: updated:>2024-12-26.