fragmentation_algorithm/SMARTS.py at master · simonmb/fragmentation_algorithm · GitHub

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UNIFAC = [
("CH3", "[CH3;X4]"),
("CH2", "[CH2;X4]"),
("CH", "[CH1;X4]"),
("C", ["[CH0;X4]", "[CH0;X3]"]),
("CH2=CH", "[CH2]=[CH]"),
("CH=CH", "[CH]=[CH]"),
("CH2=C", ["[CH2]=[C]", "[CH2]=[c]"]),
("CH=C", ["[CH]=[CH0]", "[CH]=[cH0]"]),
("ACH", "[cH]"),
("AC", "[cH0]"),
("ACCH3", "[c][CH3;X4]"),
("ACCH2", "[c][CH2;X4]"),
("ACCH", "[c][CH;X4]"),
('OH', "[OH]"),
('CH3OH', "[CH3][OH]"),
('H2O', "[OH2]"),
('ACOH', "[c][OH]"),
("CH3CO", "[CH3][CH0]=O"),
("CH2CO", "[CH2][CH0]=O"),
("CH=O", "[CH]=O"),
("CH3COO", "[CH3]C(=O)[OH0]"),
("CH2COO", "[CH2]C(=O)[OH0]"),
("HCOO", "[CH](=O)[OH0]"),
("CH3O", "[CH3][OH0]"),
("CH2O", "[CH2][OH0]"),
("CHO", "[CH][OH0]"),
("THF", "[CH2;R][OH0]"),
("CH3NH2", "[CH3][NH2]"),
("CH2NH2", "[CH2][NH2]"),
("CHNH2", "[CH][NH2]"),
("CH3NH", "[CH3][NH]"),
("CH2NH", "[CH2][NH]"),
("CHNH", "[CH][NH]"),
("CH3N",  ["[CH3][N]", "[CH3][n]"]),
("CH2N", "[CH2][N]"),
("ACNH2", "[c][NH2]"),
("C5H5N", "n1[cH][cH][cH][cH][cH]1"),
("C5H4N", ["n1[c][cH][cH][cH][cH]1",
           "n1[cH][c][cH][cH][cH]1",
           "n1[cH][cH][c][cH][cH]1"]),
('C5H3N', ["n1[c][c][cH][cH][cH]1",
           "n1[c][cH][c][cH][cH]1",
           "n1[c][cH][cH][c][cH]1",
           "n1[c][cH][cH][cH][c]1",
           "n1[cH][c][c][cH][cH]1",
           "n1[cH][c][cH][c][cH]1"]),
("CH3CN", "[CH3]C#N"),
("CH2CN", "[CH2]C#N"),
("COOH", "C(=O)[OH]"),
("HCOOH", "[CH](=O)[OH]"),
("CH2Cl", "[CH2]Cl"),
("CHCl", "[CH]Cl"),
("CCl", "[CH0]Cl"),
("CH2Cl2", "[CH2](Cl)Cl"),
("CHCl2", "[CH](Cl)Cl"),
("CCl2", "C(Cl)Cl"),
("CHCl3", "[CH](Cl)(Cl)Cl"),
("CCl3", "C(Cl)(Cl)(Cl)"),
("CCl4", "C(Cl)(Cl)(Cl)(Cl)"),
("ACCl", "[c]Cl"),
("CH3NO2", "[CH3][N+](=O)[O-]"),
("CH2NO2", "[CH2][N+](=O)[O-]"),
("CHNO2", "[CH][N+](=O)[O-]"),
("ACNO2", "[c][N+](=O)[O-]"),
("CS2", "C(=S)=S"),
("CH3SH", "[CH3][SH]"),
("CH2SH", "[CH2][SH]"),
("Furfural", "O=[CH]c1[cH][cH][cH]o1"),
("DOH", "[OH][CH2][CH2][OH]"),
("I", "[IH0]"),
("Br", "[BrH0]"),
("CH#C", "[CH]#C"),
("C#C", "C#C"),
("DMSO", "[CH3]S(=O)[CH3]"),
("ACRY", "[CH2]=[CH1][C]#N"),
("Cl(C=C)", "[$(Cl[C]=[C])]"),
("C=C", "[CH0]=[CH0]"),
("ACF", "[c]F"),
("DMF", "[CH](=O)N([CH3])[CH3]"),
("HCON(CH2)2", ["[CH](=O)N([CH2])[CH2]", "[CH](=O)N([CH2])[CH3]"]),
("CF3", "C(F)(F)F"),
("CF2", "C(F)F"),
("CF", "[C]F"),
("COO", ["[CH0](=O)[OH0]", "[cH0](=O)[oH0]"]),
("SiH3", "[SiH3]"),
("SiH2", "[SiH2]"),
("SiH", "[SiH]"),
("Si", "[Si]"),
("SiH2O", "[SiH2][OH0]"),
("SiHO", "[SiH][OH0]"),
("SiO", "[Si][OH0]"),
("NMP", "[CH3]N1[CH2][CH2][CH2]C(=O)1"),
("CCl3F", "C(Cl)(Cl)(Cl)F"),
("CCl2F", "C(Cl)(Cl)F"),
("HCCl2F", "[CH](Cl)(Cl)F"),
("HCClF", "[CH](Cl)F"),
("CClF2", "C(Cl)(F)F"),
("HCClF2", "[CH](Cl)(F)F"),
("CClF3", "C(Cl)(F)(F)F"),
("CCl2F2", "C(Cl)(Cl)(F)F"),
("CONH2", "C(=O)[NH2]"),
("CONHCH3", "C(=O)[NH][CH3]"),
("CONHCH2", "C(=O)[NH][CH2]"),
("CON(CH3)2", "C(=O)N([CH3])[CH3]"),
("CONCH3CH2", "C(=O)N([CH3])[CH2]"),
("CON(CH2)2", "C(=O)N([CH2])[CH2]"),
("C2H5O2", "[OH0;!$(OC=O);!R][CH2;!R][CH2;!R][OH]"),
("C2H4O2", ["[OH0;!$(OC=O);!R][CH;!R][CH2;!R][OH]",
              "[OH0;!$(OC=O);!R][CH2;!R][CH;!R][OH]"]),
("CH3S", "[CH3]S"),
("CH2S", "[CH2]S"),
("CHS", "[CH]S"),
("MORPH", "[CH2]1[CH2][NH][CH2][CH2]O1"),
("C4H4S", "[cH]1[cH][s;X2][cH][cH]1"),
('C4H3S', ["[c]1[cH][s;X2][cH][cH]1",
           "[cH]1[c][s;X2][cH][cH]1"]),
('C4H2S', ["[c]1[c][s;X2][cH][cH]1",
           "[c]1[cH][s;X2][cH][c]1",
           "[cH]1[c][s;X2][c][cH]1",
           "[cH]1[c][s;X2][cH][c]1"]),
("NCO", "N=C=O"),
("H2COCH", "[CH2]1[CH]O1"),
("HCOCH", "[CH]1[CH]O1"),
("COCH", "C1[CH]O1"),
("H2COCH2", "[CH2]1[CH2]O1"),
("OCOCO", "C(=O)OC(=O)"),
("(CH3O)2CO", "[CH3]OC(=O)O[CH3]"),
("(CH2O)2CO", "[CH2]OC(=O)O[CH2]"),
("CH3OCH2OCO", "[CH3]OC(=O)O[CH2]"),
("(CH2)2SU", "[CH2]S(=O)(=O)[CH2]"),
("CH2CHSU", "[CH2]S(=O)(=O)[CH]")]

# 178 IMIDAZOL [84]IMIDAZO
# 179 BTI [85]BTI