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Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds
https://meredith-lab.github.io/volcalc/
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Enable SMILES input to `calc_vol()` #71

Closed Aariq closed 1 year ago

Aariq commented 1 year ago

Adds the ability for calc_vol() to use SMILES strings as a starting point. Adds some tests that mol and SMILES representations give the same results.