From 1342f270d56a9bab792e41d68e5105122c0a9bbe Mon Sep 17 00:00:00 2001 From: Eric Scott Date: Tue, 6 Aug 2024 15:08:20 -0700 Subject: [PATCH] update NEWS --- NEWS.md | 1 + 1 file changed, 1 insertion(+) diff --git a/NEWS.md b/NEWS.md index d5fce7b..fb6fbaf 100644 --- a/NEWS.md +++ b/NEWS.md @@ -1,6 +1,7 @@ # volcalc (development version) * adds 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` +* adds a dataset, `smarts_simpol1`, describing how functional groups are defined for the SIMPOL.1 and Meredith et al. methods # volcalc 2.1.2