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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:>2024-12-13.