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alert users about slight change in numbers
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Aariq committed Dec 9, 2024
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# volcalc (development version)

* Added a `validate = TRUE` option to `calc_vol()` and `get_fx_groups()` that returns `NA`s 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.
* 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.

# volcalc 2.1.2
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