From 88ea8788b34553a2f3dd5ccd165fadcd9b52ae6e Mon Sep 17 00:00:00 2001 From: Greg Landrum Date: Sun, 1 Nov 2009 09:26:44 +0000 Subject: [PATCH] update a couple definitions so that we do not match ring atoms --- Data/FunctionalGroups.txt | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/Data/FunctionalGroups.txt b/Data/FunctionalGroups.txt index f015d6bb4..30e9b9cb1 100755 --- a/Data/FunctionalGroups.txt +++ b/Data/FunctionalGroups.txt @@ -21,10 +21,10 @@ //-------------------------------------------------- // Nitrogen containing -NO2 *-[N;D3](=[O;D1])[O;D1] nitro --N=O *-N=[O;D1] nitroso -=N-O *=N-[O;D1] oximes -=NCH3 *=N-[C;D1;H3] Imines --N=CH2 *-N=[C;D1;H2] Imines +-N=O *-[N;R0]=[O;D1] nitroso +=N-O *=[N;R0]-[O;D1] oximes +=NCH3 *=[N;R0]-[C;D1;H3] Imines +-N=CH2 *-[N;R0]=[C;D1;H2] Imines -N=NCH3 *-[N;D2]=[N;D2]-[C;D1;H3] terminal azo -N=N *-[N;D2]=[N;D1] hydrazines -N#N *-[N;D2]#[N;D1] diazo