From 008e37b2d6da13a6a80d3e47b7bcebf80ad4aea5 Mon Sep 17 00:00:00 2001 From: Satoshi Takahama Date: Sun, 6 Dec 2015 13:39:33 +0100 Subject: [PATCH] 'carbonyl' deleted from MCMgroups.csv and 'nonacid.carbonyl' added to FTIRextra.csv; also 'c.' relabeled as 'conjugated.' in FTIRextra.csv --- SMARTSpatterns/FTIRextra.csv | 19 ++++++++++--------- SMARTSpatterns/MCMgroups.csv | 2 +- 2 files changed, 11 insertions(+), 10 deletions(-) diff --git a/SMARTSpatterns/FTIRextra.csv b/SMARTSpatterns/FTIRextra.csv index dae2870..183df3f 100644 --- a/SMARTSpatterns/FTIRextra.csv +++ b/SMARTSpatterns/FTIRextra.csv @@ -4,18 +4,19 @@ "alkyneCH","[C;$(C#C)][H]",1 "alkyneCC","[C]#[C]",1 "aromaticCC","c:c",1 -"c.aldehydeC=OCC","[CX3;$(C([#1])(=[O])[C]=[C])]([C]=[C;!$(Cc)])(=[O;!$([O][O])])[H]",1 -"c.aldehydeC=Ophenyl","[CX3;$(C([#1])(=[O])[c;$(c1cc[c]cc1)])]([#6,#1])(=[O;!$([O][O])])[H]",1 -"c.aldehydeC=OCCphenyl","[CX3;$(C([#1])(=[O])[C]=[C][c;$(c1cc[c]cc1)])]([C])(=[O;!$([O][O])])[H]",1 -"c.ketoneC=OCC","[CX3;$(C([#6])(=[O])[C]=[C])]([C])(=[O;!$([O][O])])[C]",1 -"c.ketoneC=Ophenyl","[CX3;$(C([C])(=[O])[c;$(c1cc[c]cc1)])]([C])(=[O;!$([O][O])])[c]",1 -"c.ketone2phenyl","[CX3;$(C([c,$(c1cc[c]cc1)])(=[O])[c;$(c1cc[c]cc1)])]([c])(=[O;!$([O][O])])[c]",1 +"conjugated.aldehydeC=OCC","[CX3;$(C([#1])(=[O])[C]=[C])]([C]=[C;!$(Cc)])(=[O;!$([O][O])])[H]",1 +"conjugated.aldehydeC=Ophenyl","[CX3;$(C([#1])(=[O])[c;$(c1cc[c]cc1)])]([#6,#1])(=[O;!$([O][O])])[H]",1 +"conjugated.aldehydeC=OCCphenyl","[CX3;$(C([#1])(=[O])[C]=[C][c;$(c1cc[c]cc1)])]([C])(=[O;!$([O][O])])[H]",1 +"conjugated.ketoneC=OCC","[CX3;$(C([#6])(=[O])[C]=[C])]([C])(=[O;!$([O][O])])[C]",1 +"conjugated.ketoneC=Ophenyl","[CX3;$(C([C])(=[O])[c;$(c1cc[c]cc1)])]([C])(=[O;!$([O][O])])[c]",1 +"conjugated.ketone2phenyl","[CX3;$(C([c,$(c1cc[c]cc1)])(=[O])[c;$(c1cc[c]cc1)])]([c])(=[O;!$([O][O])])[c]",1 "cyclic ketone","[CX3;R;$([C](=[O])[C])](=[O;!$([O][O])])([C;R])[C;R]",1 "alphadiketones","[C;!$([C][O][H])](=[O;!$([O][O])])[C;!$([C][O][H])](=[O;!$([O][O])])",1 "betadiketones","[C;!$([C][O][H])](=[O;!$([O][O])])[C][C;!$([C][O][H])](=[O;!$([O][O])])",1 -"c.esterC=OCC","[C;!$(Cc)]=[C][CX3;$([C]([O][C])(=[O])[C]=[C])]([O][C])(=[O;!$([O][O])])",1 -"c.esterC=Ophenyl","[CX3;$([C]([O][C])(=[O])[c;$(c1cc[c]cc1)])]([O][C])(=[O;!$([O][O])])",1 -"c.esterC-OCCphenyl","[CX3;$([C]([#6])(=[O])[O][C]=[C]),$([C]([#6])(=[O])[O][c;$(c1cc[c]cc1)])](=[O;!$([O][O])])[O][#6;$(C=C),$(c1cc[c]cc1)]",1 +"conjugated.esterC=OCC","[C;!$(Cc)]=[C][CX3;$([C]([O][C])(=[O])[C]=[C])]([O][C])(=[O;!$([O][O])])",1 +"conjugated.esterC=Ophenyl","[CX3;$([C]([O][C])(=[O])[c;$(c1cc[c]cc1)])]([O][C])(=[O;!$([O][O])])",1 +"conjugated.esterC-OCCphenyl","[CX3;$([C]([#6])(=[O])[O][C]=[C]),$([C]([#6])(=[O])[O][c;$(c1cc[c]cc1)])](=[O;!$([O][O])])[O][#6;$(C=C),$(c1cc[c]cc1)]",1 +"nonacid.carbonyl","[CX3;$(C([#6,#1])(=[O])[#6,#1])](=[O;!$([O][O])])",1 "lactone","[CX3;R;$([C](=O)[O][C])](=[O])[O;R][C;R]",1 "anhydrides","[CX3](=O)[O][CX3](=O)",1 "acylchloride","[C,$([#6][C]=[O])](=O)[Cl]",1 diff --git a/SMARTSpatterns/MCMgroups.csv b/SMARTSpatterns/MCMgroups.csv index 1171582..f9e521a 100755 --- a/SMARTSpatterns/MCMgroups.csv +++ b/SMARTSpatterns/MCMgroups.csv @@ -1 +1 @@ -"substructure","pattern","export" "quaternary carbon","[$([C]([#6])([#6])([#6])[#6])]",1 "primary amine","[#6][NX3;H2;!$(NC=O)]([H])[H]",1 "secondary amine","[#6][NX3;H;!$(NC=O)]([#6])[H]",1 "tertiary amine","[#6][NX3;H0;!$(NC=O);!$(N=O)]([#6])[#6]",1 "alkane CH","[CX4][H]",1 "alkene CH","[CX3;$(C=C)][H]",1 "aromatic CH","[c][H]",1 "carbonyl","[#6,#1][CX3](=O)[#6,#1]",0 "alcohol","[C;!$(C=O)][OX2H][H]",1 "carboxylic acid","[CX3;!$([CX3][H])](=O)[OX2H][H]",1 "ester","[CX3H1,CX3](=O)[OX2H0][#6;!$([C]=[O])]",1 "ether","[OD2]([#6;!$(C=O)])[#6;!$(C=O)]",1 "nitroester","[#6][OX2H0][CX3,CX3H1](=O)[C;$(C[N+](=O)[O-]),$(CC[N+](=O)[O-]),$(CCC[N+](=O)[O-]),$(CCCC[N+](=O)[O-]),$(CCCCC[N+](=O)[O-])]",0 "peroxide","[#6][OD2][OD2,OD1][#6]",1 "nitro","[#6][$([NX3](=O)=O),$([NX3+](=O)[O-])](~[O])(~[O])",1 "phenol","[c;!$(C=O)][OX2H][H]",1 "hydroperoxide","[H][OX2H,OD1][OD2][#6;!$(C=O)]",1 "amide","[CX3](=O)[NX3;!$(N=O)]([#6,#1])[#6,#1]",0 "organonitrate","[#6][O][$([NX3](=[OX1])(=[OX1])O),$([NX3+]([OX1-])(=[OX1])O)](~[O])(~[O])",1 "organosulfate","[#6][O][$([SX4](=O)(=O)(O)O),$([SX4+2]([O-])([O-])(O)O)](~[O])(~[O])(~[O])",1 "carbonylperoxynitrate","[C](=O)OO[N](~O)~[O]",1 "ketone","[CX3;$(C([#6])(=[O])[#6])](=[O;!$([O][O])])",1 "aldehyde","[CX3;$(C([#1])(=[O])[#6])](=[O;!$([O][O])])[H]",1 "primary amide","[CX3;$(C([NX3;!$(N=O)])=[O])](=[O])[N]([#1])[#1]",1 "secondary amide","[CX3;$(C([NX3;!$(N=O)]([#6])[#1])=[O])](=[O])[N][#1]",1 "tertiary amide","[CX3;$(C([NX3;!$(N=O)]([#6])[#6])=[O])](=[O])[N]",1 "peroxy radical ","[O;!$([O][#6]);!$([O][H]);!$([OX2][N]);!$(O=C)][O][#6;!$([C](=O)~OO)]",1 "oxy 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