Comments (3)
I don't get that error. What version of RDKit are you using? If your not using 2019.03.2
If you are using an older version, try the new one
from rdkit import rdBase
print(rdBase.rdkitVersion)
from xyz2mol.
I don't get that error. What version of RDKit are you using? If your not using 2019.03.2
If you are using an older version, try the new onefrom rdkit import rdBase
print(rdBase.rdkitVersion)
I think it is the version that caused the error because I tried command: sudo apt-get install python-rdkit
And got the 201603.5 version installed.
from xyz2mol.
OK, closing the issue
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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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