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update func group defs

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Greg Landrum
2014-03-28 04:52:58 -04:00
parent e4cfc340a4
commit 42a64e9b11
1 changed files with 17 additions and 11 deletions
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28
Data/Functional_Group_Hierarchy.txt
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@@ -1,4 +1,4 @@
// $Id: Functional_Group_Hierarchy.txt 4351 2011-01-10 08:54:31Z landrgr1 $
// $Id: Functional_Group_Hierarchy.txt 10346 2013-07-04 14:53:03Z landrgr1 $
// Created by Greg Landrum, October 2006
// Format: Name\tSmarts\tLabel\tRemovalReaction (optional)
//
@@ -22,16 +22,19 @@ SulfonylChloride [$(S-!@[#6])](=O)(=O)(Cl) Sulfonyl Chloride
SulfonylChloride.Aromatic [$(S-!@c)](=O)(=O)(Cl) Aromatic
SulfonylChloride.Aliphatic [$(S-!@C)](=O)(=O)(Cl) Aliphatic
Amine [N;!H0;$(N-[#6]);!$(N-[!#6;!#1]);!$(N-C=[O,N,S])] Amine
Amine [N;$(N-[#6]);!$(N-[!#6;!#1]);!$(N-C=[O,N,S])] Amine
Amine.Primary [N;H2;D1;$(N-!@[#6]);!$(N-C=[O,N,S])] Primary
Amine.Primary.Aromatic [N;H2;D1;$(N-!@c);!$(N-C=[O,N,S])] Primary aromatic
Amine.Primary.Aliphatic [N;H2;D1;$(N-!@C);!$(N-C=[O,N,S])] Primary aliphatic
Amine.Secondary [N;H1;D2;$(N(-[#6])-[#6]);!$(N-[!#6;!#1]);!$(N-C=[O,N,S])] Secondary
Amine.Secondary.Aromatic [N;H1;D2;$(N(-[c])-[#6]);!$(N-[!#6;!#1]);!$(N-C=[O,N,S])] Secondary aromatic
Amine.Secondary.Aliphatic [N;H1;D2;$(N(-C)-C);!$(N-[!#6;!#1]);!$(N-C=[O,N,S])] Secondary aliphatic
Amine.Aromatic [N;!H0;$(N-c);!$(N-[!#6;!#1]);!$(N-C=[O,N,S])] Aromatic
Amine.Aliphatic [N;!H0;!$(N-c);$(N-C);!$(N-[!#6;!#1]);!$(N-C=[O,N,S])] Aliphatic
Amine.Cyclic [N;!H0;R;$(N-[#6]);!$(N-[!#6;!#1]);!$(N-C=[O,N,S])] Cyclic
Amine.Secondary [N;H1;D2;$(N(-[#6])-[#6]);!$(N-C=[O,N,S])] Secondary
Amine.Secondary.Aromatic [N;H1;D2;$(N(-[c])-[#6]);!$(N-C=[O,N,S])] Secondary aromatic
Amine.Secondary.Aliphatic [N;H1;D2;$(N(-C)-C);!$(N-C=[O,N,S])] Secondary aliphatic
Amine.Tertiary [N;H0;D3;$(N(-[#6])(-[#6])-[#6]);!$(N-C=[O,N,S])] Tertiary
Amine.Tertiary.Aromatic [N;H0;D3;$(N(-[c])(-[#6])-[#6]);$(N-C=[O,N,S])] Tertiary aromatic
Amine.Tertiary.Aliphatic [N;H0;D3;$(N(-C)(-C)-C);!$(N-C=[O,N,S])] Tertiary aliphatic
Amine.Aromatic [N;$(N-c);!$(N-[!#6;!#1]);!$(N-C=[O,N,S])] Aromatic
Amine.Aliphatic [N;!$(N-c);$(N-C);!$(N-[!#6;!#1]);!$(N-C=[O,N,S])] Aliphatic
Amine.Cyclic [N;R;$(N-[#6]);!$(N-[!#6;!#1]);!$(N-C=[O,N,S])] Cyclic
BoronicAcid [$(B-!@[#6])](O)(O) Boronic Acid [#6:1]-!@[B:2]([O:3])[O:4]>>[#6:1][X].[B:2]([O:3])[O:4]
BoronicAcid.Aromatic [$(B-!@c)](O)(O) Aromatic [c:1]-!@[B:2]([O:3])[O:4]>>[c:1][X].[B:2]([O:3])[O:4]
@@ -55,13 +58,16 @@ Halogen [$([F,Cl,Br,I]-!@[#6]);!$([F,Cl,Br,I]-!@C-!@[F,Cl,Br,I]);!$([F,Cl,Br,
Halogen.NotFluorine [$([Cl,Br,I]-!@[#6]);!$([Cl,Br,I]-!@C-!@[F,Cl,Br,I]);!$([Cl,Br,I]-[C,S](=[O,S,N]))] Not Fluorine
Halogen.NotFluorine.Aliphatic [$([Cl,Br,I]-!@C);!$([Cl,Br,I]-!@C-!@[F,Cl,Br,I]);!$([Cl,Br,I]-[C,S](=[O,S,N]))] Aliphatic Not Fluorine
Halogen.NotFluorine.Aromatic [$([Cl,Br,I]-!@c)] Aromatic Not Fluorine
Halogen.Bromine [$([Br]-!@[#6]);!$([Br]-!@C-!@[F,Cl,Br,I]);!$([Br]-[C,S](=[O,S,N]))] Bromine
Halogen.Bromine.Aliphatic [$(Br-!@C);!$(Br-!@C-!@[F,Cl,Br,I]);!$(Br-[C,S](=[O,S,N]))] Aliphatic Bromine
Halogen.Bromine.Aromatic [$(Br-!@c)] Aromatic Bromine
Halogen.Bromine [Br;$([Br]-!@[#6]);!$([Br]-!@C-!@[F,Cl,Br,I]);!$([Br]-[C,S](=[O,S,N]))] Bromine
Halogen.Bromine.Aliphatic [Br;$(Br-!@C);!$(Br-!@C-!@[F,Cl,Br,I]);!$(Br-[C,S](=[O,S,N]))] Aliphatic Bromine
Halogen.Bromine.Aromatic [Br;$(Br-!@c)] Aromatic Bromine
Halogen.Bromine.BromoKetone [Br;$(Br-[CH2]-C(=O)-[#6])] Bromoketone
Azide [N;H0;$(N-[#6]);D2]=[N;D2]=[N;D1] Azide
Azide.Aromatic [N;H0;$(N-c);D2]=[N;D2]=[N;D1] Aromatic Azide
Azide.Aliphatic [N;H0;$(N-C);D2]=[N;D2]=[N;D1] Aliphatic Azide
TerminalAlkyne [C;$(C#[CH])] Terminal Alkyne
// Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
// All rights reserved.
//