volcalc version 2.2.0

We just released version 2.2.0 of the volcalc package made in collaboration with Dr. Laura Meredith (SNRE).  The volcalc package allows R users to estimate volatility of molecules using functional groups (Meredith et al. 2023).  This new version adds a dataset containing the SMARTS patterns used to recognize functional groups, making the estimation methods more transparent.  It also adds the ability for users to supply a temperature at which to calculate estimated volatility (previously this was hard-coded at 20ºC).  Check out the full release notes.