Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds
https://meredith-lab.github.io/volcalc/
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Separate out original SIMPOL.1 from modified Meredith et al. methods #72

Closed Aariq closed 12 months ago

Aariq commented 1 year ago

This PR assumes that the difference between meredith and simpol1 is just the additional coefficients added for phosphate and sulfur containing groups. To fully reproduce the results in Meredith et al. 2023, users will need to install a legacy version of volcalc

Aariq commented 1 year ago

@KristinaRiemer, when you get a chance, would you take a look at the documentation changes and make sure they make sense?