xiaoruiDong/RDMC

Issues

• Add all notebooks to test

  #98 opened 4 months ago by shihchengli
  1

• Resonance Structure Generation: different starting structures

  #97 opened 4 months ago by xiaoruiDong
  0

• XTBFrequencyVerifier missing method

  #24 opened 5 months ago by kspieks
  1

• XTB gaussian workaround doesn't work with some versions of XTB

  #91 opened 6 months ago by xiaoruiDong
  1

• TS-EGNN doesn't work smoothly with PyG 2.5

  #93 opened 6 months ago by xiaoruiDong
  0

• xtb-python is no longer actively developed

  #92 opened 6 months ago by xiaoruiDong
  0

• RDKit and Openbabel cannot optimize [H] and [O] involved complex

  #2 opened 3 years ago by xiaoruiDong
  0

• Openbabel 3.1 has a mistake in generating radical molecules from XYZs

  #1 opened 3 years ago by xiaoruiDong
  2

• Issues potentially related to widget and nbextensions

  #8 opened 6 months ago by xiaoruiDong
  1

• Witness atom iteration very slow with mol.GetAtoms

  #69 opened a year ago by xiaoruiDong
  0

• Charge Imbalance for a case in Resonance Structure Generation

  #84 opened 7 months ago by xiaoruiDong
  1

• cached_property was only introduced from python 3.8

  #87 opened 6 months ago by shihchengli
  1

• Documentation Example Doesn't Work

  #82 opened 7 months ago by JacksonBurns
  1

• Unable to run the colab cases

  #81 opened 8 months ago by wangdu817
  1

• Run optimization or verification for different conformers in parallel

  #44 opened 2 years ago by shihchengli
  0

• Handling composite method calculation in GaussianLog

  #28 opened 2 years ago by xiaoruiDong
  0

• Generating TS for multi-channel reactions

  #4 opened 3 years ago by xiaoruiDong
  0

• Regarding mol multiplicity

  #3 opened 3 years ago by xiaoruiDong
  0