Comments (3)
I can't reproduce this using my version of the code.
What version of RDKit are you using? I am using 2016.09.2
You can find out by
from rdkit import rdBase
print(rdBase.rdkitVersion)
Also, are you using Python 3? I've only tested this for Python 2.7.
from xyz2mol.
I am using Python 3, with RDKit version 2017.03.1.
I have modified the your printing calls to the Python 3 compatible form , i.e. print().
from xyz2mol.
Ah, OK. It's fixed now.
from xyz2mol.
Related Issues (20)
- Purpose of 1.3 multiplier in checking covalent bonds HOT 2
- Stranger case when convert xyz file to mol HOT 5
- missing support for boron atoms HOT 1
- Problem with assignment of charges HOT 4
- 'charge_OK' referenced before assignment HOT 1
- Exceptionally long runtime for a few organic structures from materials project HOT 7
- Failure for Ruthenium complexes HOT 2
- `--sdf` argument HOT 1
- Release on conda HOT 25
- Valence greater than 4 HOT 1
- typo? HOT 2
- NameError: name 'defaultdict' is not defined HOT 5
- Parsing nciatlas geometries HOT 1
- Add UserWarning for incorrect charge?
- atomic valence of O atom inconsistent with RDkit HOT 2
- Convert xyz file with several structures in it (different molecules or same molecule, conformers) HOT 2
- how does this relate to rdkit.Chem.rdmolfiles.MolFromXYZBlock and rdkit.Chem.rdmolfiles.MolFromXYZFile ? HOT 1
- Propyl radical gives empty list of molecules HOT 4
- sdf file is empty while converting from xyz file HOT 12
- Comparison with OpenBabel?
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from xyz2mol.