volcalc 2.2.0

• Added a validate = TRUE option to calc_vol() and get_fx_groups() that returns NAs when there are suspected errors in parsing SMILES or .mol files. This is unfortunately not available on Windows due to differences in the windows version of ChemmineOB
• Users can now supply a temperature at which to calculate volatility estimates. As a result, RVI values may now be slightly different compared to those from volcalc v2.1.2 due to rounding differences.
• Inputs to calc_vol() supplied as a named vector of SMILES strings now properly pass the names to ChemmineR::smile2sdf() where they are used as the molecule name.
• adds a dataset, smarts_simpol1, describing how functional groups are defined for the SIMPOL.1 and Meredith et al. methods
• KEGGREST is no longer a dependency of volcalc (previously used in get_mol_kegg())