1 files changed, 35 insertions, 0 deletions
diff --git a/data/functional-groups-smarts.csv b/data/functional-groups-smarts.csv
new file mode 100644
index 0000000..d9bcd5f
--- /dev/null
+++ b/data/functional-groups-smarts.csv
@@ -0,0 +1,35 @@
+Alkene,'[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])] '
+Alkylchloride,'[ClX1][CX4]'
+Alkylfluoride,'[FX1][CX4]'
+Alcohol,'[OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])]'
+Dialkylether,'[OX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])]'
+Alkylarylether,'[OX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])]'
+Diarylether,'[c][OX2][c]'
+Amine,'[NX3+0,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])]'
+Primary_arom_amine,'[NX3H2+0,NX4H3+]c'
+Ketone,'[#6][CX3](=[OX1])[#6]'
+Chloroalkene,'[ClX1][CX3]=[CX3]'
+Carboxylic_acid,'[CX3;$([R0][#6]),$([H1R0])](=[OX1])[$([OX2H]),$([OX1-])]'
+Carboxylic_acid_derivative,'[$([#6X3H0][#6]),$([#6X3H])](=[!#6])[!#6]'
+Amide,'[CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]'
+Secondary_amide,'[CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H1][#6;!$(C=[O,N,S])]'
+Imidolactone,'[#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])]'
+Nitrile,'[NX1]#[CX2]'
+Vinylogous_ester,'[#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!$(C=[O,N,S])]'
+Vinylogous_halide,'[#6X3](=[OX1])[#6X3]=,:[#6X3][FX1,ClX1,BrX1,IX1]'
+Carbonic_acid_derivatives,'[!#6][#6X3](=[!#6])[!#6]'
+Urethan,'[#7X3][#6](=[OX1])[#8X2][#6]'
+Phenol,'[OX2H][c]'
+Arylchloride,'[Cl][c]'
+Arylfluoride,'[F][c]'
+Oxoarene,'[c]=[OX1]'
+Heteroaromatic,'[a;!c]'
+Nitro,'[$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8]'
+Sulfonic_derivative,'[SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6])[!#6]'
+Sulfenic_derivative,'[SX2;$([H1]),$([H0][#6])][!#6]'
+Phosphoric_acid_derivative,'[PX4D4](=[!#6])([!#6])([!#6])[!#6]'
+Aromatic,'a'
+Heterocyclic,'[!#6;!R0]'
+Trifluoromethyl,'[FX1][CX4;!$([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1])'
+Michael_acceptor,'[CX3]=[CX3][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-])]'
+CH-acidic,'[$([CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]),$([CX4;!$([H0])]1[CX3]=[CX3][CX3]=[CX3]1)]'