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update news
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Aariq committed Oct 26, 2023
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* Users can now choose from RVI thresholds for non-volatile, low, moderate, and high volatility for clean atmosphere, polluted atmosphere, or soil using the `environment` parameter of `calc_vol()
* Changes to the output of `get_fx_groups()`: `mass` column renamed to `molecular_weight` and addition of an `exact_mass` column
* Change to how non-aromatic carbon double bonds are counted. Now using SMARTS pattern "C=C"
* `get_fx_groups()` now returns `hydroxyl_total` and `hydroxyl_aliphatic` instead of `hydroxyl_groups`
* `get_fx_groups()` now returns `rings_total` and `rings_aliphatic` instead of `rings`
* `get_fx_groups()` counts additional groups: aromatic amines; primary, secondary, and tertiary amides, hydroperoxides, carbonylperoxyacids, nitroesters
* A coefficient for amides has been removed from the "Meredith" method of `simpol1()` to avoid double-counting amides.

# volcalc 2.0.0

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