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from qcio.models.structure import Structure
structures = Structure.from_smiles("COCO.CC", force_field="MMFF94")
with open("/home/jdep/debug.xyz",'w+') as f:
f.write(structures.to_xyz())
f.close()
If you open the file created you get something like this:
This might be an underlying issue in rdkit and probably not a qcio thing, but it would be detrimental to functionality here (since good luck getting that geometry to converge to something!)
pybel and openbabel for generating structures from smiles works well in this context, but switching dependencies could be annoying.
logging this here to bring attention to the problem
The text was updated successfully, but these errors were encountered:
If you open the file created you get something like this:
This might be an underlying issue in rdkit and probably not a qcio thing, but it would be detrimental to functionality here (since good luck getting that geometry to converge to something!)
pybel and openbabel for generating structures from smiles works well in this context, but switching dependencies could be annoying.
logging this here to bring attention to the problem
The text was updated successfully, but these errors were encountered: