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learningmatter-mit / NeuralForceField

Neural Network Force Field based on PyTorch
MIT License
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Potential error in SMILES string for tutorial training data #3

Closed rsokl closed 2 years ago

rsokl commented 2 years ago

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

image

however, when I plot a datum for myself:

image

or consult the first step of the MD sim from part 3:

image

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?

simonaxelrod commented 2 years ago

@rsokl You're definitely right! I've made the change here