mcs07/MolVS

Issues

• Missing preferred citation format in the documentation.

  #40 opened 2 years ago by nierja
  0

• Only one molecule from the input SMILES file is processed...

  #30 opened 6 years ago by UnixJunkie
  7

• RDKit Integration

  #37 opened 4 years ago by jvansan
  6

• Unable to standardize some PubChem molecules

  #39 opened 4 years ago by VladislavChernykh
  1

• tautomer.TautomerEnumerator() function

  #38 opened 4 years ago by mmagithub
  6

• standardize script of mol file without rdkit or openbabel

  #34 opened 5 years ago by khoivan88
  2

• standardize should unsalt

  #33 opened 6 years ago by UnixJunkie
  0

• Tautomer canonicalization bug

  #31 opened 6 years ago by driesvr
  0

• test_tautomer.py extended results in C++ implementation

  #29 opened 6 years ago by doctorx84
  1

• Propagate the warning 'Tautomer enumeration stopped at maximum... '

  #28 opened 6 years ago by ribeaud
  0

• stdout=False - output is still printed

  #27 opened 6 years ago by chupvl
  0

• molvs hugs on some molecules

  #21 opened 7 years ago by sergsb
  2

• Fluorine considered metal

  #24 opened 7 years ago by aparamon
  1

• MolVS 0.1.0 Standardization fails on Python 3

  #22 opened 7 years ago by thesketh
  6

• TautomerCanonicalizer gives unexpected/forbidden form of phosphoric acid

  #20 opened 7 years ago by benbowen
  3

• Is there salt removal implemented in there?

  #16 opened 7 years ago by UnixJunkie
  3

• error standardizing ionization

  #15 opened 7 years ago by remov3
  1

• A Error when doing the example

  #3 opened 9 years ago by ifyoungnet
  3

• Not a bug but feature request: function to score a single tautomer

  #9 opened 8 years ago by jose-manuel
  0

• Additional normalization SMIRKS

  #11 opened 8 years ago by jw-feng
  0

• Tautomer patterns should be referenced to their original research paper.

  #13 opened 7 years ago
  0

• Molecule did not standardise overnight

  #14 opened 7 years ago by baoilleach
  4

• Problem with __repr__ method of TautomerTransform class

  #7 opened 8 years ago by jose-manuel
  1

• Standardizer gets stuck on a molecule

  #4 opened 8 years ago by adlvdl
  3

• Triazole tautomers not normalized

  #12 opened 8 years ago by jw-feng
  0

• Loss of chirality when converting to canon tautomer

  #10 opened 8 years ago by jose-manuel
  1

• Canonical carbohydrates?

  #6 opened 8 years ago by benbowen
  0

• new Tautomeric transform (ring-chain tautomerism)

  #2 opened 9 years ago by alexisparenty
  0