From c299585da7daef416edebf8dfc2f0e2461ddee46 Mon Sep 17 00:00:00 2001 From: Eric Scott Date: Thu, 26 Oct 2023 14:59:36 -0400 Subject: [PATCH] update news --- NEWS.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/NEWS.md b/NEWS.md index b7c875d..1c55a4f 100644 --- a/NEWS.md +++ b/NEWS.md @@ -4,6 +4,10 @@ * 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