Hi,
I had a python script where I try to import a molecule from a mol file:
mol = Molecule.from_file(‘YINRAQ_0.mol’)
This used to work but I changed my conda environment after the latest CSD release and now this line returns the following error. I do not know how to fix this or what is causing the error. I have double checked that the file exists. I’ve tried reverting back to the version of pymatgen I used but it was from the matsci channel which nolonger works.
Traceback (most recent call last):
File “C:\Users\mjkiwsw4\Python_Scripts\Vasp\EthylAcetate_Solvates\supercell\YINRAQ\VASP-supercell2.py”, line 13, in
mol = Molecule.from_file(‘YINRAQ_0.mol’)
File “C:\Users\mjkiwsw4\AppData\Local\Continuum\anaconda3\envs\CSD-env\lib\site-packages\pymatgen\core\structure.py”, line 2895, in from_file
m.group(1)).pymatgen_mol
File “C:\Users\mjkiwsw4\AppData\Local\Continuum\anaconda3\envs\CSD-env\lib\site-packages\pymatgen\io\babel.py”, line 319, in from_file
mols = pb.readfile(str(file_format), str(filename))
AttributeError: ‘NoneType’ object has no attribute ‘readfile’