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Fix rings in drugs smiles list #322

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Sep 25, 2024
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Fix rings in drugs smiles list #322

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52 changes: 30 additions & 22 deletions global_chem/global_chem/medicinal_chemistry/rings/rings_in_drugs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -27,82 +27,90 @@ def get_smiles():
"tetrahydrofuran" : "C1CCOC1",
"thiazole": "C1=NC=CS1",
"indole": "C12=CC=CC=C1C=CN2",
"diazine": "C1=NC=CC=N1",
"pyrimidine": "C1=NC=CC=N1",
"(R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one": "O=C1N2CCS[C@@H]2C1",
"6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one": "O=C1C=CC(C2C[C@H](CCC3)C3CC2)C(CCC)=C1",
"tetrazole": "N1=NN=C[N]1",
"(8S,14R)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one": "O=C1C=C2C(C3[C@@H](CC2)[C@H](CCC4)C4CC3)C=C1",
"tetrazole": "N1=NN=CN1",
"cyclopentane": "C1CCCC1",
"thiophenyl" : "C1=CC=CS1",
"thiophene" : "C1=CC=CS1",
"naphthalene": "C12=CC=CC=C1C=CC=C2",
"1H-benzo[d]imidazole" : "C12=CC=CC=C1N=CN2",
"benzimidazole" : "C12=CC=CC=C1N=CN2",
"quinoline": "C12=CC=CC=C1C=CC=N2",
"1H-purine": "C12=CNC=NC1=NC=N2",
"1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one": "O=C1CCC([C@@H]2C[C@H](CCC3)C3CC2)C(CCC)=C1",
"(8S,9S,14R)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one": "O=C1C=C2C([C@@H]3[C@@H](CC2)[C@H](CCC4)C4CC3)CC1",
"furan" : "C1=CC=CO1",
"1H-1,2,4-Triazole": "N1=CN=CN1",
"10H-Phenothiazine" : "C12=CC=CC=C1NC3=C(C=CC=C3)S2",
"1H-1,2,4-triazole": "N1=CN=CN1",
"10H-phenothiazine" : "C12=CC=CC=C1NC3=C(C=CC=C3)S2",
"quinazoline" : "C12=CC=CC=C1C=NC=N2",
"morpholine": "C1CNCCO1",
"pyrimidin-2(1H)-one" : "O=C1N=CC=CN1",
"quinolin-4(1H)-one": "O=C1C2=C(C=CC=C2)NC=C1",
"(9S,14R)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one": "O=C1C=CC([C@H]2CCC3[C@@H](CCC3)C2)C(CCC)=C1",
"(8S,9S,14R)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one": "O=C1C=C2C([C@@H]3[C@@H](CC2)[C@H](CCC4)C4CC3)C=C1",
"isoxazole": "C1=CC=NO1",
"imidazoline": "C1=NCCN1",
"2-imidazoline": "C1=NCCN1",
"1,4-dihydropyridine": "C1=CCC=CN1",
"pyrimidine-2,4(1H,3H)-dione": "O=C(N1)NC=CC1=O",
"3,4-dihydro-2H-benzo[e][1,4]diazepin-2-one": "O=C1N=C2C=CC=CC2=CNC1",
"1,3-dihydro-2H-1,4-benzodiazepin-2-one": "O=C1N=C2C=CC=CC2=CNC1",
"cyclohexene": "C1=CCCCC1",
"pyrrolidin-2-one": "O=C1NCCC1",
"imidazolidine-2,4-dione": "O=C(CN1)NC1=O",
"1,2,3,4-tetrahydroisoquinoline": "C1(C=CC=C2)=C2CCNC1",
"3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide": "O=S1(NCNC2=C1C=CC=C2)=O",
"7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene": "CCCC1=CC=CC=C1[C@@H]2C[C@H](CCC3)C3CC2",
"(8S,9S,14R)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene": "C1=CC2=C([C@@H]3[C@@H](CC2)[C@H](CCC4)C4CC3)C=C1",
"1H-pyrazole": "N1=CC=CN1",
"quinuclidine": "C1(CC2)CCN2CC1",
"epoxide": "C1CO1",
"pyrazine": "C1=CN=CC=N1",
"oxazolidinone": "O=C1OCCN1",
"tetrahydronaphthalene":"C1(C=CC=C2)=C2CCCC1",
"tetralin":"C1(C=CC=C2)=C2CCCC1",
"adamantane": "C1(CC(C2)C3)CC2CC3C1",
"1,8-naphthyridin-4(1H)-one":"O=C(C=CN1)C2=C1N=CC=C2",
"3,7-dihydro-1H-purine-2,6-dione": "O=C(C(NC=N1)=C1N2)NC2=O",
"hexadecahydro-1H-cyclopenta[a]phenanthrene": "CCC[C@H]1CCCCC1[C@@H]2C[C@H](CCC3)C3CC2",
"(5R,8S,9R,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene": "C1C[C@H]2C([C@@H]3[C@@H](CC2)[C@H](CCC4)C4CC3)CC1",
"7,8,9,10-tetrahydrotetracene-5,12-dione": "O=C(C(C=C(CCCC1)C1=C2)=C2C3=O)C4=C3C=CC=C4",
"cyclobutane": "C1CCC1",
"1,2-dihydro-3H-1,2,4-triazol-3-one": "O=C1NNC=N1",
"1,3,4-thiadiazole": "C1=NN=CS1",
"azepane": "C1NCCCCC1",
"8-azabicyclo[3.2.1]octane": "C12CCCC(CC2)N1",
"piperidine-2,6-dione":"O=C(N1)CCCC1=O",
"2,3-dihydro-1H-indene":"O=C(N1)CCCC1=O",
"2,3-dihydro-1H-indene":"C1=CC=CC2=C1CCC2",
"benzo[d]isoxazole":"C12=CC=CC=C1C=NO2",
"1,9-dihydro-6H-purin-6-one":"O=C1C2=C(NC=N2)N=CN1",
"9H-fluorene":"C12=CC=CC=C1C3=C(C=CC=C3)C2",
"10,11-dihydro-5H-dibenzo[b,f]azepine":"C12=CC=CC=C1CCC3=C(C=CC=C3)N2",
"(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline":"C12=CC=CC3=C1C(C[C@@H]4[C@@H]2CCCN4)=CN3",
"(8S,9S,10R,14R)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one": "O=C1C=C2[C@@H]([C@@H]3[C@@H](CC2)[C@H](CCC4)C4CC3)CC1",
"(1R,2S,4R)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one": "O=C1C=C2C(C3[C@@H](CC2)[C@H](C[C@@H]4C5(OCO4))C5CC3)C=C1",
"1H-pyrrole": "C1=CC=CN1",
"1,3-dioxolane":"O1CCOC1",
"(1R,5S)-3-azabicyclo[3.1.0]hexane": "[C@@H]1(C2)[C@H]2CNC1",
"(1R,5S)-3-azabicyclo[3.1.0]hexane": "[C@H]1(C2)[C@@H]2CNC1",
"cyclopentanone": "O=C1CCCC1",
"pyrrolidine-2,5-dione":"O=C(N1)CCC1=O",
"pyrazolidine":"O=C(NN1)CC1=O",
"pyrazolidine-3,5-dione":"O=C(NN1)CC1=O",
"(R)-1-azabicyclo[3.2.0]hept-2-en-7-one":"O=C1N2C=CC[C@@H]2C1",
"2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan": "C1CC2OCCC2O1",
"thiazolidine-2,4-dione":"O=C(CS1)NC1=O",
"benzofuran":"C12=CC=CC=C1C=CO2",
"1H-indazole":"C12=CC=CC=C1C=NN2",
"indolin-2-one":"O=C1NC2=CC=CC=C2C1",
"1,3-diazinane-2,4,6-trione": "O=C1CC(=O)NC(=O)N1",
"oxindole":"O=C1NC2=CC=CC=C2C1",
"benzo[b]thiophene":"C12=CC=CC=C1C=CS2",
"(R)-1,2,3,7,8,8a-hexahydronaphthalene":"C12=CCCC[C@@H]1CCC=C2",
"4,5,6,7-tetrahydrothieno[3,2-c]pyridine":"C1(C=CS2)=C2CCNC1",
"4H-chromen-4-one":"O=C(C=CO1)C2=C1C=CC=C2",
"3,4-dihydroquino-2(1H)-one":"O=C(CC1)NC2=C1C=CC=C2",
"napthalene-1,4-dione": "O=C(C=CC1=O)C2=C1C=CC=C2",
"naphthalene-1,4-dione": "O=C(C=CC1=O)C2=C1C=CC=C2",
"2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide":"O=S(C1=C2C=CC=C1)(NC=N2)=O",
"4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepine":"C1(N2C(CN=C3)=NN=C2)=C3C=CC=C1",
"9H-thioxanthene":"C12=CC=CC=C1CC3=C(C=CC=C3)S2",
"(5aR,8aR)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one":"O=C(OC1)[C@H]2[C@H]1CC3=CC4=C(C=C3C2)OCO4",
"(3a1S,5aS,10bS)-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole":"C12=CC=CC=C1[C@@]34[C@H](CCC5[C@@H]3N(CC=C5)CC4)N2",
"(4aR,5aR)-4a,5a,6,12a-tetrahydrotetracene-1,11(4H,5H)-dione":"O=C1C2=CC3[C@H](CC=CC3=O)C[C@@H]2CC4=CC=CC=C41",
"(8S,9S,10R,14R)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene": "C1C=C2[C@@H]([C@@H]3[C@@H](CC2)[C@H](CCC4)C4CC3)CC1",
"(5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one":"O=C(OC1)[C@H]2[C@H]1CC3=CC4=C(C=C3C2)OCO4",
"(8S,14R)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one": "O=C1C=C2C(=C3[C@@H](CC2)[C@H](CCC4)C4CC3)CC1",
"(1R,9S,19S)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene":"C12=CC=CC=C1[C@@]34[C@H](CCC5[C@@H]3N(CC=C5)CC4)N2",
"(4aR,5aR)-4,4a,5,5a,6,12a-hexahydrotetracene-1,11-dione":"O=C1C2=CC3[C@H](CC=CC3=O)C[C@@H]2CC4=CC=CC=C41",
"2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene": "C1CNCCC1=C2C3=CC=CC=C3CCC4=CC=CN=C24",
"(1R,2S,4R,12S)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one": "O=C1C=C2C([C@@H]3[C@@H](CC2)[C@H](C[C@@H]4C5(OCO4))C5CC3)C=C1",
"1H-1,2,3-triazole": "N1=NC=CN1",
"azetidin-2-one":"O=C1NCC1",
"oxetan-2-one":"O=C1OCC1"
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