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Fixes #169

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Note: it's probably worth revisiting all of these at some point.
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Greg Landrum
2013-11-29 05:01:29 +01:00
parent 33ecc7c984
commit 2e0eb20de9
1 changed files with 1 additions and 1 deletions
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2
Data/FragmentDescriptors.csv
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@@ -33,7 +33,7 @@ fr_NH1 "Number of Secondary amines" [NH1,nH1] "[NH1] or [nH1]"
fr_NH0 "Number of Tertiary amines" [NH0,nH0] "[NH0] or [nH0]"
fr_Ar_N "Number of aromatic nitrogens" n n
fr_Ar_NH "Number of aromatic amines" [nH]
fr_aniline "Number of anilines" c-[NX3]
fr_aniline "Number of anilines" c-[NX3;!$(N=*)]
fr_Imine "Number of Imines" [Nv3](=C)-[#6] [Nv3](=C)-[#6] "Aliphatic. Excludes aromatic sp2 nitrogens."
fr_nitrile "Number of nitriles" [NX1]#[CX2] C#N
fr_hdrzine "Number of hydrazine groups" [NX3]-[NX3] [NX3]-[NX3] "Includes primary, secondary hydrazines, carbazides, cyclic hydrazines. Excludes hydrazones"
1 # Copyright (C) 2002 Rational Discovery LLC
33 fr_Ar_NH
34 fr_aniline
35 fr_Imine
36 fr_nitrile
37 fr_hdrzine
38 fr_hdrzone
39 fr_nitroso