Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds
https://meredith-lab.github.io/volcalc/
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Add exact mass to output #77

Closed Aariq closed 10 months ago

Aariq commented 10 months ago

Re-names mass to molecular_weight and adds exact_mass to output of get_fx_groups() and calc_vol(... , return_fx_groups = TRUE). Closes #45