'carbonyl' deleted from MCMgroups.csv and 'nonacid.carbonyl' added to…

… FTIRextra.csv; also 'c.' relabeled as 'conjugated.' in FTIRextra.csv

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

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 radical","[#6;!$(C=O)][OX2;!$([OX2][H]);!$([OX2][O]);!$([OX2][N]);!$([OX2]([#6])[#6]);!$([OX2][S])]",1"carbonylperoxyacid","C(=O)O[O][H]",1"carbonylperoxyacid radical","C(=O)O[O;!$([O][H]);!$([OX2][N])]",1"C non quaternary","[CX3;$([C]([#6])(=[#6])[C])]",1"Car non quaternary","[c;$([c](c)(c)[C])]",1"carboxylic radical","[C;$(C=O)](=O)[OX2;!$([OX2][H]);!$([OX2][O]);!$([OX2][N]);!$([OX2]([#6])[#6])]",1"peroxy nitrate","[#6][O;!$(OOC(=O))][O;!$(OOC(=O))][N](~O)~[O]",1"anhydride","[CX3](=O)[O][CX3](=O)",1"formaldehyde","[CX3;$(C(=[O])([#1])[#1])](=[O;!$([O][O])])([H])[H]",1"C=O-O group","[O;!$([O][#6]);!$([O][H]);!$([OX2][N]);!$(O=C)][O]=[#6;!$([C](=O)~OO)]([#6,#1])[#6,#1]",1"formic acid","[CX3](=O)([H])[OX2H][H]",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"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 radical","[#6;!$(C=O)][OX2;!$([OX2][H]);!$([OX2][O]);!$([OX2][N]);!$([OX2]([#6])[#6]);!$([OX2][S])]",1"carbonylperoxyacid","C(=O)O[O][H]",1"carbonylperoxyacid radical","C(=O)O[O;!$([O][H]);!$([OX2][N])]",1"C non quaternary","[CX3;$([C]([#6])(=[#6])[C])]",1"Car non quaternary","[c;$([c](c)(c)[C])]",1"carboxylic radical","[C;$(C=O)](=O)[OX2;!$([OX2][H]);!$([OX2][O]);!$([OX2][N]);!$([OX2]([#6])[#6])]",1"peroxy nitrate","[#6][O;!$(OOC(=O))][O;!$(OOC(=O))][N](~O)~[O]",1"anhydride","[CX3](=O)[O][CX3](=O)",1"formaldehyde","[CX3;$(C(=[O])([#1])[#1])](=[O;!$([O][O])])([H])[H]",1"C=O-O group","[O;!$([O][#6]);!$([O][H]);!$([OX2][N]);!$(O=C)][O]=[#6;!$([C](=O)~OO)]([#6,#1])[#6,#1]",1"formic acid","[CX3](=O)([H])[OX2H][H]",1