coltonbh / qcio

A package for structured Quantum Chemistry data.
MIT License
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`from_smiles` function stacks molecules on top of each other when using multi-molecule strings #40

Open jandestrada opened 4 months ago

jandestrada commented 4 months ago
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: Screenshot 2024-07-17 at 12 02 33 PM

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

coltonbh commented 4 months ago

Solved with #50 .

Need to add charge information when generating smiles from structure.