Allow SMILES as input possibility - Githubissues

Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds

https://meredith-lab.github.io/volcalc/

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Allow SMILES as input possibility #70

Closed Aariq closed 1 year ago

Aariq commented 1 year ago

Add a new option for calc_vol()'s from argument: "smiles".

[ ] Validate SMILES string (e.g. something like webchem::is.smiles())
[ ] Conditionally read SMILES instead of mol
[ ] Output smiles column instead of mol_path column
[ ] Write tests for SMILES input