Potential error in SMILES string for tutorial training data
rsokl opened this issue · comments
Hello! While working through your tutorial (which is great!) I noted that the SMILES string for the dataset located at NeuralForceField/tutorials/data/dataset.pth.tar is COC, which is
however, when I plot a datum for myself:
or consult the first step of the MD sim from part 3:
it looks like this is actually ethanol and that the SMILES string ought to be OCC.
Does this seem right to you, or am I missing something?
