cheminfo-py/xtbservice

Issues

• different results for different equivalent SMILES

  #21 opened a year ago
  0

• add regression tests

  #20 opened 3 years ago
  0

• make sure that the temp dir is always cleaned

  #19 opened 3 years ago
  0

• timeout does not seem to work

  #17 opened 3 years ago
  10

• slow cache

  #16 opened 3 years ago
  3

• wrap more setup stuff in reusable decorators

  #14 opened 3 years ago
  0

• most relevantAtoms does not always include all atoms for translation

  #13 opened 3 years ago
  1

• translation/rotation labeling wrong

  #12 opened 3 years ago
  1

• mostRelevantModesOfAtoms contains duplicates

  #11 opened 3 years ago
  1

• return atoms that make up x% displacement of the mode

  #10 opened 3 years ago
  0

• Add unit tests

  #9 opened 3 years ago
  0

• Add options for conformer generation

  #8 opened 3 years ago
  1

• return displacements

  #7 opened 3 years ago
  0

• CCCCCC crash

  #6 opened 3 years ago
  1

• Could you use wavenumbers

  #5 opened 3 years ago
  0

• `GET` method

  #4 opened 3 years ago
  0

• Handle negative frequencies

  #3 opened 3 years ago
  1

• Pre-calculation checks

  #2 opened 3 years ago
  0

• Queue for calculations in the webservice

  #1 opened 3 years ago
  2