jensengroup/xyz2mol

Issues

• sdf file is empty while converting from xyz file

  #40 opened a year ago by brunocalcada
  12

• Add UserWarning for incorrect charge?

  #32 opened a year ago by RMeli
  0

• Comparison with OpenBabel?

  #41 opened a year ago by ameya98
  0

• Propyl radical gives empty list of molecules

  #38 opened a year ago by steinmig
  4

• how does this relate to rdkit.Chem.rdmolfiles.MolFromXYZBlock and rdkit.Chem.rdmolfiles.MolFromXYZFile ?

  #37 opened a year ago by UnixJunkie
  1

• Convert xyz file with several structures in it (different molecules or same molecule, conformers)

  #36 opened 2 years ago by stnrl
  2

• atomic valence of O atom inconsistent with RDkit

  #34 opened 3 years ago by XinChenQC
  2

• Parsing nciatlas geometries

  #31 opened 3 years ago by ljmartin
  1

• NameError: name 'defaultdict' is not defined

  #30 opened 3 years ago by urmaspitsi
  5

• Release on conda

  #23 opened 3 years ago by hadim
  25

• typo?

  #27 opened 3 years ago by mkrompiec
  2

• Valence greater than 4

  #26 opened 3 years ago by Ahmadrezauf
  1

• `--sdf` argument

  #22 opened 4 years ago by BJWiley233
  1

• Failure for Ruthenium complexes

  #21 opened 4 years ago by akalikadien
  2

• Exceptionally long runtime for a few organic structures from materials project

  #20 opened 4 years ago by NiklasGebauer
  7

• 'charge_OK' referenced before assignment

  #19 opened 4 years ago by peterbjorgensen
  1

• Problem with assignment of charges

  #18 opened 4 years ago by finrodfelagund13
  4

• missing support for boron atoms

  #17 opened 4 years ago by chstem
  1

• pypi and travis tests

  #3 opened 4 years ago by charnley
  1

• Stranger case when convert xyz file to mol

  #16 opened 4 years ago by linhlpv
  5

• Purpose of 1.3 multiplier in checking covalent bonds

  #15 opened 5 years ago by ljmartin
  2

• Conversion takes too much time for some molecules

  #14 opened 5 years ago by n-yoshikawa
  4

• Failed to return the radical smiles at alpha-C (Second Issue)

  #13 opened 5 years ago by lqcata
  2

• Failed to return the radical smiles at alpha-C

  #11 opened 5 years ago by lqcata
  3

• AttributeError: 'module' object has no attribute 'DetectBondStereochemistry'

  #10 opened 5 years ago by lqcata
  3

• How the conjugated bonds of benzene ring are represented?

  #9 opened 5 years ago by xiongzhp
  1

• segmentation fault of RDkit Get3DDistanceMatrix()

  #8 opened 5 years ago by TermeHansen
  3

• folding out list of iterator, can give memory errors

  #7 opened 5 years ago by TermeHansen
  1

• About anonical hack

  #6 opened 5 years ago by geekinglcq
  1

• does this code need hydrogens to be present ?

  #5 opened 6 years ago by kemaeleon
  1

• fixed exploring all bond orders with differents starting atom

  #2 opened 6 years ago by carlosdearmasm
  0

• Boost.Python.ArgumentError in SetFormalCharge function

  #1 opened 6 years ago by qjornet
  3