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8cbce48c7d
Remove extremely long dictionary entry. Add additional entries. Remove errorneous spaces before quotation mark. Co-authored-by: intrigus <abc123zeus@live.de>
359 lines
3.3 KiB
Plaintext
359 lines
3.3 KiB
Plaintext
# Dictionary for the SMILES format
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# https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system
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# Entries are taken from the examples on the wikipedia page
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# Misc
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"@"
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"@@"
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"%"
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# Bonds
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"."
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"-"
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"="
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"#"
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"$"
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":"
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"/"
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"\\"
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# Some molecules
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"[H]O[H]"
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"O"
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"[OH2]"
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"[NH4+]"
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"[Ti+4]"
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"[Ti++++]"
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"[OH-]"
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"[OH3+]"
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"[Co+3]"
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"[Co+++]"
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# Molecules with special bonds
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"O=C=O"
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"C#N"
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"[Ga-]$[As+]"
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"[Na+].[Cl-]"
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# Molecules with rings
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"C1CCCCC1"
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"O1CCOCC1"
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"C1CCCC2C1CCCC2"
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"C1CCCC2CCCCC12"
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"C1=CC1"
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"C=1CC1"
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"C1CC=1"
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"C=1CC=1"
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# Not a ring, but can nevertheless be used
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"C1.C2.C12"
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# Aromatic molecules
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"C1=CC=CC=C1"
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"C:1:C:C:C:C:C1"
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"c1ccccc1"
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"n1ccccc1"
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"o1cccc1"
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"n1c[nH]cc1"
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"c1ccccc1-c2ccccc2"
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# Branching
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"CCC(=O)O"
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"FC(F)F"
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"COc(c1)cccc1C#N"
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"COc(cc1)ccc1C#N"
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"FC(Br)(Cl)F"
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"BrC(F)(F)Cl"
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"C(F)(Cl)(F)Br"
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# Stereochemistry
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"F/C=C/F"
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"F/C=C\\F"
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"C/C=C/C=C/C"
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"CC1CCC/C(C)=C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)/CCCC2(C)C"
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"NC(C)C(=O)O"
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"N[CH](C)C(=O)O"
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"N[C@@H](C)C(=O)O"
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"N[C@H](C)C(=O)O"
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"NC(C(=O)O)C"
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"N[C@H](C(=O)O)C"
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"C[C@H](N)C(=O)O"
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"OC(=O)[C@@H](N)C"
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"OC(=O)[C@H](C)N"
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"[C@@H](C)(N)C(=O)O"
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# Isotopes
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"[14c]1ccccc1"
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"[2H]C(Cl)(Cl)Cl"
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"[1H]"
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"[2H]"
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"[3H]"
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# Invalid molecules
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"C=1CC-1"
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"CCC=(O)O"
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"[4H]"
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"[4.5H]"
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"[4,5H]"
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"[0H]"
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"[-1H]"
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# Other examples
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"N#N"
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"[Cu+2].[O-]S(=O)(=O)[O-]"
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"CN=C=O"
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"O=Cc1ccc(O)c(OC)c1COCc1cc(C=O)ccc1O"
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"CC(=O)NCCC1=CNc2c1cc(OC)cc2CC(=O)NCCc1c[nH]c2ccc(OC)cc12"
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"CCc(c1)ccc2[n+]1ccc3c2[nH]c4c3cccc4CCc1c[n+]2ccc3c4ccccc4[nH]c3c2cc1"
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"CN1CCC[C@H]1c2cccnc2"
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"CCC[C@@H](O)CC\\C=C\\C=C\\C#CC#C\\C=C\\COCCC[C@@H](O)CC/C=C/C=C/C#CC#C/C=C/CO"
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"CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\\C)/C(=O)OC)C/C=C\\C=C"
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"O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5"
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"OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1"
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"OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2"
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"CC(=O)OCCC(/C)=C\\C[C@H](C(C)=C)CCC=C"
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"CC[C@H](O1)CC[C@@]12CCCO2"
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"CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2"
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"OCCc1c(C)[n+](cs1)Cc2cnc(C)nc2N"
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# Elements
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"H"
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"He"
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"Li"
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"Be"
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"B"
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"C"
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"N"
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"O"
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"F"
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"Ne"
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"Na"
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"Mg"
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"Al"
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"Si"
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"P"
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"S"
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"Cl"
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"Ar"
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"K"
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"Ca"
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"Sc"
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"Ti"
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"V"
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"Cr"
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"Mn"
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"Fe"
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"Co"
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"Ni"
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"Cu"
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"Zn"
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"Ga"
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"Ge"
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"As"
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"Se"
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"Br"
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"Kr"
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"Rb"
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"Sr"
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"Y"
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"Zr"
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"Nb"
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"Mo"
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"Tc"
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"Ru"
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"Rh"
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"Pd"
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"Ag"
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"Cd"
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"In"
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"Sn"
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"Sb"
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"Te"
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"I"
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"Xe"
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"Cs"
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"Ba"
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"La"
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"Ce"
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"Pr"
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"Nd"
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"Pm"
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"Sm"
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"Eu"
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"Gd"
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"Tb"
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"Dy"
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"Ho"
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"Er"
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"Tm"
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"Yb"
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"Lu"
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"Hf"
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"Ta"
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"W"
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"Re"
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"Os"
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"Ir"
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"Pt"
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"Au"
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"Hg"
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"Tl"
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"Pb"
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"Bi"
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"Po"
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"At"
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"Rn"
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"Fr"
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"Ra"
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"Ac"
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"Th"
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"Pa"
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"U"
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"Np"
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"Pu"
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"Am"
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"Cm"
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"Bk"
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"Cf"
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"Es"
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"Fm"
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"Md"
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"No"
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"Lr"
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"Rf"
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"Db"
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"Sg"
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"Bh"
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"Hs"
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"Mt"
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"Ds"
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"Rg"
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"Cn"
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"Nh"
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"Fl"
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"Mc"
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"Lv"
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"Ts"
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"Og"
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"Uue"
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"[H]"
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"[He]"
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"[Li]"
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"[Be]"
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"[B]"
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"[C]"
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"[N]"
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"[O]"
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"[F]"
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"[Ne]"
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"[Na]"
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"[Mg]"
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"[Al]"
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"[Si]"
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"[P]"
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"[S]"
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"[Cl]"
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"[Ar]"
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"[K]"
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"[Ca]"
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"[Sc]"
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"[Ti]"
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"[V]"
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"[Cr]"
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"[Mn]"
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"[Fe]"
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"[Co]"
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"[Ni]"
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"[Cu]"
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"[Zn]"
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"[Ga]"
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"[Ge]"
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"[As]"
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"[Se]"
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"[Br]"
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"[Kr]"
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"[Rb]"
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"[Sr]"
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"[Y]"
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"[Zr]"
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"[Nb]"
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"[Mo]"
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"[Tc]"
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"[Ru]"
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"[Rh]"
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"[Pd]"
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"[Ag]"
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"[Cd]"
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"[In]"
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"[Sn]"
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"[Sb]"
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"[Te]"
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"[I]"
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"[Xe]"
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"[Cs]"
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"[Ba]"
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"[La]"
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"[Ce]"
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"[Pr]"
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"[Nd]"
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"[Pm]"
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"[Sm]"
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"[Eu]"
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"[Gd]"
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"[Tb]"
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"[Dy]"
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"[Ho]"
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"[Er]"
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"[Tm]"
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"[Yb]"
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"[Lu]"
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"[Hf]"
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"[Ta]"
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"[W]"
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"[Re]"
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"[Os]"
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"[Ir]"
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"[Pt]"
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"[Au]"
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"[Hg]"
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"[Tl]"
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"[Pb]"
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"[Bi]"
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"[Po]"
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"[At]"
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"[Rn]"
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"[Fr]"
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"[Ra]"
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"[Ac]"
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"[Th]"
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"[Pa]"
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"[U]"
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"[Np]"
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"[Pu]"
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"[Am]"
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"[Cm]"
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"[Bk]"
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"[Cf]"
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"[Es]"
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"[Fm]"
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"[Md]"
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"[No]"
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"[Lr]"
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"[Rf]"
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"[Db]"
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"[Sg]"
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"[Bh]"
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"[Hs]"
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"[Mt]"
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"[Ds]"
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"[Rg]"
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"[Cn]"
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"[Nh]"
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"[Fl]"
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"[Mc]"
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"[Lv]"
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"[Ts]"
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"[Og]"
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"[Uue]"
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