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smarts_check_smiles.yml
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smarts_check_smiles.yml
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--- # Add more from http://www.daylight.com/dayhtml_tutorials/languages/smiles/smiles_examples.html
:complex_tests:
:acetone:
- "CC(=O)C"
- :carbonyl
- :ketone
:glucose:
- "OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1"
- :hydroxyl
- :glucose
- :aldohexose
:viagra:
- "CCc1nn(C)c2c(=O)[nH]c(nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4"
- :sulfonyl
- :ketone
- :ether
- :quaternary_amine
:xanax:
- "Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4-n12"
- :quaternary_amine
- :phenyl
- :chlorine
- :halogen
:vitaminA:
- "C/C(=C\\CO)/C=C/C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C"
- :isoprenoid
- :isoprenoid
- :primary_alcohol
:heroin:
- "CN1CC[C@]23[C@H]4Oc5c3c(C[C@@H]1[C@@H]2C=C[C@@H]4OC(=O)C)ccc5OC(=O)C"
- :ester
- :tertiary_amine
- :ether
- :phenyl
:caffeine:
- "Cn1cnc2n(C)c(=O)n(C)c(=O)c12"
- :carbon
:acetic_acid:
- "CC(=O)O"
- :carboxylic_acid_or_conjugate_base
- :carbonyl_1
:alanine:
- "N[CH](C)C(=O)O"
- :generic_amino_acid
- :alanine_side_chain
:l_alanine:
- "N[C@@H](C)C(=O)O"
- :generic_amino_acid
- :alanine_side_chain
:ethanol:
- "CCO"
- :primary_alcohol
:hydrogen_cyanide:
- "C#N"
- :cyano
:nicotine:
- "CN1CCC[C@H]1c2cccnc2"
- :pyrrole
:morphine:
- "CN1CC[C@]23[C@H]4Oc5c3c(C[C@@H]1[C@@H]2C=C[C@@H]4O)ccc5O"
- :hydroxyl
- :ether
- :six_member_heterocyclic_ring
:LSD:
- "CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34"
- :amide
- :six_member_aromatic_ring
- :benzene
- :six_member_heterocyclic_ring
- :five_member_heterocyclic_ring
- :not_halogen
:lysergic_acid:
- "CN1C[C@@H](C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)O"
:quinine:
- "COc1ccc2nccc([C@@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1"
:cocaine:
- "COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c3ccccc3)N2C"
:cialis:
- "O=C1C[C@H]2OCC=C3CN4CC[C@@]56[C@H]4C[C@H]3[C@H]2[C@H]6N1c7ccccc75"
:lipitor:
- "CC(C)c1c(C(=O)Nc2ccccc2)c(c(c3ccc(F)cc3)n1CC[C@@H]4C[C@@H](O)CC(=O)O4)c5ccccc5"
:paxil:
- "Fc1ccc(cc1)C2CCNCC2COc3ccc4OCOc4c3"
:vioxx:
- "CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3"
:nexium:
- "COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C"
:ambien:
- "CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3"
:valium:
- "CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13"
:phentermine:
- "CC(C)(N)Cc1ccccc1"
:xanax:
- "Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4-n12"
:simple_tests:
:thirteen_carbon_terminal_ended_saturated_FA_check:
- "CCCCCCCCCCCCC(=O)O"
:ketone_check:
- "CC(=O)C"
:phosphate_check:
- "[O-]P(=O)([O-])[O-]"
- "OP(=O)([O-])O"
- "[O-]P(=O)([O-])O"
- "COP(=O)([O-])OC"
- "NOP(=O)([O-])ON"
:phosphocholine_check:
- "C[N+](C)(C)CCOP(O)(O)=O"
:choline_check:
- "C[N+](C)(C)CCO"
:phosphatidylcholine_check:
- "C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)C)(OC(=O)C)"
:amino_acids:
:glycine:
- "SMILES_STRING_REPRESENTING_GLYCINE"
- "2nd example SMILES_STRING_REPRESENTING_GLYCINE"
:alanine:
- "N[C@@H](C)C(=O)O"
- "N[C@H](C)C(=O)O"