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[{"from": "human", "value": "Write a possible SMILES of given compound. -> p-Cresol\n"}, {"from": "gpt", "value": " Cc1ccc(O)cc1\n"}]
[{"from": "human", "value": "Write a possible SELFIES of given compound. -> 2-Methy-2-Butene\n"}, {"from": "gpt", "value": " [C][C][=C][Branch1][C][C][C]\n"}]
[{"from": "human", "value": "Write water solubility of given SMILES in room temperature. -> CCC(O)(CC)CC\n"}, {"from": "gpt", "value": " 0.14125375446227545 mol/L\n"}]
[{"from": "human", "value": "Given compound, write its potential SMILES. -> alloxantin\n"}, {"from": "gpt", "value": " C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O)\n"}]
[{"from": "human", "value": "What is InChI of given compound? -> DDD\n"}, {"from": "gpt", "value": " InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H\n"}]
[{"from": "human", "value": "Given compound, write its potential SELFIES. -> 1,2,4,5-Tetrabromobenzene\n"}, {"from": "gpt", "value": " [Br][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br]\n"}]
[{"from": "human", "value": "Given compound, write its InChI. -> 2,4,6-Trimethylphenol\n"}, {"from": "gpt", "value": " InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3\n"}]
[{"from": "human", "value": "Given compound, write its InChI. -> Tetrachloromethane\n"}, {"from": "gpt", "value": " InChI=1S/CCl4/c2-1(3,4)5\n"}]
[{"from": "human", "value": "What is compound of given SELFIES? -> [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][P]\n"}, {"from": "gpt", "value": " Phenmedipham\n"}]
[{"from": "human", "value": "What is aqueous solubility expressed as a logarithm in mol/L of given InChI in 25 \u00b0C? -> InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2\n"}, {"from": "gpt", "value": " -0.41\n"}]
[{"from": "human", "value": "Write InChI of given compound. -> Etomidate\n"}, {"from": "gpt", "value": " InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3\n"}]
[{"from": "human", "value": "Given SMILES, write its compound. -> O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C\n"}, {"from": "gpt", "value": " 5,5-Diisopropylbarbital\n"}]
[{"from": "human", "value": "Write aqueous solubility of given SELFIES in 25 \u00b0C. -> [C][Br]\n"}, {"from": "gpt", "value": " 0.16218100973589297 mol/L\n"}]
[{"from": "human", "value": "What is aqueous solubility of given InChI in room temperature? -> InChI=1S/C21H22N2O4/c1-2-3-14-18(24)27-15-23-19(25)21(22-20(23)26,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,2-3,14-15H2,1H3,(H,22,26)\n"}, {"from": "gpt", "value": " 2.0989398836235246e-05 mol/L\n"}]
[{"from": "human", "value": "What will be SELFIES of given compound? -> 2,2-Dimethylbutane\n"}, {"from": "gpt", "value": " [C][C][C][Branch1][C][C][Branch1][C][C][C]\n"}]
[{"from": "human", "value": "Given SMILES, write its compound. -> CCCCC(CC)C=O\n"}, {"from": "gpt", "value": " 2-Ethylhexanal\n"}]
[{"from": "human", "value": "Given InChI, write its aqueous solubility expressed as a logarithm in mol/L in room temperature. -> InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3\n"}, {"from": "gpt", "value": " -2.44\n"}]
[{"from": "human", "value": "Write InChI of given compound. -> Butanethiol \n"}, {"from": "gpt", "value": " InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3\n"}]
[{"from": "human", "value": "Write a possible SELFIES of given compound. -> Benzocaine\n"}, {"from": "gpt", "value": " [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]\n"}]
[{"from": "human", "value": "Write a possible SELFIES of given compound. -> Xipamide\n"}, {"from": "gpt", "value": " [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch2][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O]\n"}]
[{"from": "human", "value": "What is compound of given SMILES? -> O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3\n"}, {"from": "gpt", "value": " Piperine\n"}]
[{"from": "human", "value": "Write compound of given SMILES. -> CC(C)CCOC(=O)C\n"}, {"from": "gpt", "value": " Isopentyl acetate\n"}]
[{"from": "human", "value": "Given SMILES, write its compound. -> CNC(=O)Oc1ccccc1OC(C)C\n"}, {"from": "gpt", "value": " Propoxur\n"}]
[{"from": "human", "value": "What is compound of given SMILES? -> CCNc1nc(NC(C)(C)C)nc(OC)n1\n"}, {"from": "gpt", "value": " Terbumeton\n"}]
[{"from": "human", "value": "Given InChI, write its compound. -> InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H\n"}, {"from": "gpt", "value": " Heptachlor\n"}]
[{"from": "human", "value": "Given InChI, write its compound. -> InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2\n"}, {"from": "gpt", "value": " Benzylchloride\n"}]
[{"from": "human", "value": "Given InChI, write its aqueous solubility expressed as a logarithm in mol/L in 25 \u00b0C. -> InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3\n"}, {"from": "gpt", "value": " -5.19\n"}]
[{"from": "human", "value": "Write water solubility expressed as a logarithm in mol/L of given SMILES in room temperature. -> CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO\n"}, {"from": "gpt", "value": " -3.45\n"}]
[{"from": "human", "value": "Given SMILES, write its aqueous solubility expressed as a logarithm in mol/L in room temperature. -> CC1(C)C2CCC1(C)C(=O)C2\n"}, {"from": "gpt", "value": " -1.96\n"}]
[{"from": "human", "value": "What will be SELFIES of given compound? -> 2,2-Dimethyl-1-butanol\n"}, {"from": "gpt", "value": " [C][C][C][Branch1][C][C][Branch1][C][C][C][O]\n"}]
[{"from": "human", "value": "Given SELFIES, write its aqueous solubility expressed as a logarithm in mol/L in room temperature. -> [O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]\n"}, {"from": "gpt", "value": " -0.17\n"}]
[{"from": "human", "value": "What will be SELFIES of given compound? -> 2-Hexanone\n"}, {"from": "gpt", "value": " [C][C][C][C][C][=Branch1][C][=O][C]\n"}]
[{"from": "human", "value": "What will be SMILES of given compound? -> 1,3,5-Trichlorobenzene\n"}, {"from": "gpt", "value": " Clc1cc(Cl)cc(Cl)c1\n"}]
[{"from": "human", "value": "Given InChI, write its water solubility expressed as a logarithm in mol/L in room temperature. -> InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)\n"}, {"from": "gpt", "value": " -4.7\n"}]
[{"from": "human", "value": "Given InChI, write its water solubility in room temperature. -> InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)\n"}, {"from": "gpt", "value": " 0.016982436524617443 mol/L\n"}]
[{"from": "human", "value": "Given InChI, write its water solubility expressed as a logarithm in mol/L in 25 \u00b0C. -> InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H\n"}, {"from": "gpt", "value": " -0.7\n"}]
[{"from": "human", "value": "What is compound of given SELFIES? -> [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]\n"}, {"from": "gpt", "value": " Chloropham\n"}]
[{"from": "human", "value": "Given SMILES, write its compound. -> COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl\n"}, {"from": "gpt", "value": " Iodofenphos\n"}]
[{"from": "human", "value": "Write water solubility expressed as a logarithm in mol/L of given compound in 25 \u00b0C. -> 2,4-Dinitrotoluene\n"}, {"from": "gpt", "value": " -2.82\n"}]
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given InChI in 25 \u00b0C? -> InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3\n"}, {"from": "gpt", "value": " -3.364\n"}]
[{"from": "human", "value": "Given compound, write its potential SELFIES. -> Benznidazole\n"}, {"from": "gpt", "value": " [O][=C][Branch1][=C][C][N][C][=C][N][=C][Ring1][Branch1][N][=Branch1][C][=O][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]\n"}]
[{"from": "human", "value": "Write compound of given SMILES. -> CCCCS\n"}, {"from": "gpt", "value": " Butanethiol \n"}]
[{"from": "human", "value": "What is water solubility of given compound in room temperature? -> oryzalin\n"}, {"from": "gpt", "value": " 6.9183097091893625e-06 mol/L\n"}]
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given SELFIES in 25 \u00b0C? -> [O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]\n"}, {"from": "gpt", "value": " -2.766\n"}]
[{"from": "human", "value": "What is InChI of given compound? -> Chloroxuron\n"}, {"from": "gpt", "value": " InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)\n"}]
[{"from": "human", "value": "Given InChI, write its aqueous solubility in room temperature. -> InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3\n"}, {"from": "gpt", "value": " 0.0044668359215096305 mol/L\n"}]
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given SMILES in 25 \u00b0C? -> CCN(CC)c1nc(Cl)nc(n1)N(CC)CC\n"}, {"from": "gpt", "value": " -4.4110000000000005\n"}]
[{"from": "human", "value": "Given compound, write its aqueous solubility expressed as a logarithm in mol/L in room temperature. -> Triethyl phosphate\n"}, {"from": "gpt", "value": " 0.43\n"}]
[{"from": "human", "value": "What is compound of given SELFIES? -> [C][C][C][Cl]\n"}, {"from": "gpt", "value": " 1-Chloropropane\n"}]
[{"from": "human", "value": "What is compound of given SELFIES? -> [Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][#N]\n"}, {"from": "gpt", "value": " Trichloroacetonitrile\n"}]
[{"from": "human", "value": "Given SMILES, write its compound. -> c1ccccc1C(O)c2ccccc2\n"}, {"from": "gpt", "value": " benzhydrol\n"}]
[{"from": "human", "value": "Given compound, write its potential SELFIES. -> Phenanthrene\n"}, {"from": "gpt", "value": " [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]\n"}]
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given SELFIES in 25 \u00b0C? -> [C][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]\n"}, {"from": "gpt", "value": " -3.8\n"}]
[{"from": "human", "value": "What is aqueous solubility of given SELFIES in 25 \u00b0C? -> [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1]\n"}, {"from": "gpt", "value": " 1e-05 mol/L\n"}]
[{"from": "human", "value": "Given compound, write its potential SELFIES. -> 1-Bromohexane\n"}, {"from": "gpt", "value": " [C][C][C][C][C][C][Br]\n"}]
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given SMILES in 25 \u00b0C? -> Oc1c(Cl)cc(Cl)cc1Cl\n"}, {"from": "gpt", "value": " -2.34\n"}]
[{"from": "human", "value": "What is InChI of given compound? -> Pyrazon\n"}, {"from": "gpt", "value": " InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2\n"}]
[{"from": "human", "value": "Write compound of given SELFIES. -> [O][C][C][C][C][=C]\n"}, {"from": "gpt", "value": " 4-Pentene-1-ol\n"}]
[{"from": "human", "value": "Given SMILES, write its compound. -> ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl\n"}, {"from": "gpt", "value": " Aldrin\n"}]
[{"from": "human", "value": "Given compound, write its potential SMILES. -> Phenylmethanol\n"}, {"from": "gpt", "value": " OCc1ccccc1\n"}]
[{"from": "human", "value": "Given compound, write its water solubility in room temperature. -> Neburon\n"}, {"from": "gpt", "value": " 1.698243652461746e-05 mol/L\n"}]
[{"from": "human", "value": "Given compound, write its potential SMILES. -> m-Nitrophenol\n"}, {"from": "gpt", "value": " Oc1cccc(c1)N(=O)=O\n"}]
[{"from": "human", "value": "What is compound of given SELFIES? -> [O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][Branch1][C][C][C][C][C]\n"}, {"from": "gpt", "value": " Pentobarbital\n"}]
[{"from": "human", "value": "What will be SELFIES of given compound? -> 2-Methylpentane\n"}, {"from": "gpt", "value": " [C][C][C][C][Branch1][C][C][C]\n"}]
[{"from": "human", "value": "What is water solubility of given compound in 25 \u00b0C? -> Mefluidide\n"}, {"from": "gpt", "value": " 0.0005754399373371566 mol/L\n"}]
[{"from": "human", "value": "Write aqueous solubility expressed as a logarithm in mol/L of given InChI in room temperature. -> InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3\n"}, {"from": "gpt", "value": " -0.8\n"}]
[{"from": "human", "value": "Write aqueous solubility of given InChI in room temperature. -> InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3\n"}, {"from": "gpt", "value": " 3.311311214825911 mol/L\n"}]
[{"from": "human", "value": "Write aqueous solubility of given compound in room temperature. -> Isobutylbenzene\n"}, {"from": "gpt", "value": " 7.585775750291836e-05 mol/L\n"}]
[{"from": "human", "value": "Write water solubility of given compound in 25 \u00b0C. -> Isofenphos\n"}, {"from": "gpt", "value": " 6.397348354826482e-05 mol/L\n"}]
[{"from": "human", "value": "Write a possible SELFIES of given compound. -> 3-Methyl-2-pentanol\n"}, {"from": "gpt", "value": " [C][C][C][Branch1][C][C][C][C][O]\n"}]
[{"from": "human", "value": "Given compound, write its potential SELFIES. -> 9-Methylanthracene\n"}, {"from": "gpt", "value": " [C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]\n"}]
[{"from": "human", "value": "Write aqueous solubility expressed as a logarithm in mol/L of given SMILES in room temperature. -> ClCC\n"}, {"from": "gpt", "value": " -1.06\n"}]
[{"from": "human", "value": "Given compound, write its aqueous solubility in room temperature. -> Propyl formate\n"}, {"from": "gpt", "value": " 0.32359365692962827 mol/L\n"}]
[{"from": "human", "value": "Write compound of given SELFIES. -> [C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]\n"}, {"from": "gpt", "value": " Napthalene\n"}]
[{"from": "human", "value": "Write a possible SMILES of given compound. -> 5-Ethyl-5-(3-methylbutyl)barbital\n"}, {"from": "gpt", "value": " O=C1NC(=O)NC(=O)C1(CC)CCC(C)C\n"}]
[{"from": "human", "value": "Write water solubility of given compound in 25 \u00b0C. -> Cycloheptene\n"}, {"from": "gpt", "value": " 0.0006606934480075957 mol/L\n"}]
[{"from": "human", "value": "What is compound of given InChI? -> InChI=1S/C15H15ClN4O6S/c1-3-26-14(22)10-6-4-5-7-11(10)27(23,24)19-20(9-21)15-17-12(16)8-13(18-15)25-2/h4-9,19H,3H2,1-2H3\n"}, {"from": "gpt", "value": " Chlorimuron-ethyl (ph 7)\n"}]
[{"from": "human", "value": "What is compound of given InChI? -> InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3\n"}, {"from": "gpt", "value": " Tetrafluthrin\n"}]
[{"from": "human", "value": "What is InChI of given compound? -> Pteridine\n"}, {"from": "gpt", "value": " InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H\n"}]
[{"from": "human", "value": "Given compound, write its potential SMILES. -> benzhydrol\n"}, {"from": "gpt", "value": " c1ccccc1C(O)c2ccccc2\n"}]
[{"from": "human", "value": "Write a possible SMILES of given compound. -> Barbital\n"}, {"from": "gpt", "value": " O=C1NC(=O)NC(=O)C1(CC)CC\n"}]
[{"from": "human", "value": "Given compound, write its potential SELFIES. -> borneol\n"}, {"from": "gpt", "value": " [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Branch1][C][O][C][Ring1][Branch2]\n"}]
[{"from": "human", "value": "Write InChI of given compound. -> Iodobenzene\n"}, {"from": "gpt", "value": " InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H\n"}]
[{"from": "human", "value": "Write water solubility expressed as a logarithm in mol/L of given SELFIES in room temperature. -> [C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1]\n"}, {"from": "gpt", "value": " 0.45\n"}]
[{"from": "human", "value": "What is compound of given SMILES? -> O=C1CCCN1\n"}, {"from": "gpt", "value": " 2-pyrrolidone\n"}]
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given SELFIES in room temperature? -> [C][C][C][Branch1][C][C][C][=Branch1][C][=O][C]\n"}, {"from": "gpt", "value": " -0.67\n"}]
[{"from": "human", "value": "What is water solubility expressed as a logarithm in mol/L of given InChI in room temperature? -> InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)\n"}, {"from": "gpt", "value": " -2.369\n"}]
[{"from": "human", "value": "Write aqueous solubility expressed as a logarithm in mol/L of given InChI in 25 \u00b0C. -> InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)\n"}, {"from": "gpt", "value": " -4.1\n"}]
[{"from": "human", "value": "Given InChI, write its compound. -> InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H\n"}, {"from": "gpt", "value": " benzhydrol\n"}]
[{"from": "human", "value": "Write compound of given InChI. -> InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3\n"}, {"from": "gpt", "value": " Tetradecane\n"}]
[{"from": "human", "value": "Write InChI of given compound. -> Propyne\n"}, {"from": "gpt", "value": " InChI=1S/C3H4/c1-3-2/h1H,2H3\n"}]
[{"from": "human", "value": "Given InChI, write its compound. -> InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2\n"}, {"from": "gpt", "value": " Sorbitol\n"}]
[{"from": "human", "value": "What is InChI of given compound? -> Glafenine\n"}, {"from": "gpt", "value": " InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)\n"}]
[{"from": "human", "value": "Given InChI, write its water solubility expressed as a logarithm in mol/L in 25 \u00b0C. -> InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2\n"}, {"from": "gpt", "value": " -1.68\n"}]
[{"from": "human", "value": "Write aqueous solubility expressed as a logarithm in mol/L of given compound in room temperature. -> 3-Chloroanisole\n"}, {"from": "gpt", "value": " -2.78\n"}]
[{"from": "human", "value": "Write compound of given SELFIES. -> [O][=N][=Branch1][C][=O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O][N][=Branch1][C][=O][=O]\n"}, {"from": "gpt", "value": " 1,3,5-Trinitrobenzene\n"}]
[{"from": "human", "value": "Given SMILES, write its compound. -> CCCCCl\n"}, {"from": "gpt", "value": " 1-Chlorobutane\n"}]
[{"from": "human", "value": "Write InChI of given compound. -> Propionaldehyde\n"}, {"from": "gpt", "value": " InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3\n"}]
[{"from": "human", "value": "Given InChI, write its aqueous solubility expressed as a logarithm in mol/L in 25 \u00b0C. -> InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)\n"}, {"from": "gpt", "value": " -3.924\n"}]
[{"from": "human", "value": "Write aqueous solubility of given InChI in 25 \u00b0C. -> InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3\n"}, {"from": "gpt", "value": " 0.01 mol/L\n"}]

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AI Agents in Chemical Research: GVIM - An Intelligent Research Assistant System 🧪🤖

English | 简体中文

An intelligent research assistant system designed specifically for chemical science, featuring fine-tuned language models and specialized chemistry capabilities.

🌟 Highlights

🧬 Core Features

Fine-tuned LLMs for chemistry
Molecular visualization
Literature retrieval & analysis
Multimodal capabilities

🚀 Key Benefits

Specialized for chemical research
Continuous learning ability
Free GPU resources on Colab
Comprehensive documentation

📚 Model Overview

GVIM combines several cutting-edge technologies:

🔬 Technical Features

Fine-tuned Models: Trained on curated chemistry instruction data
Chemistry Tools: Molecular visualization and SMILES processing
Smart Retrieval: Advanced chemical literature search and analysis
Multimodal Support: Formula recognition and image analysis
Knowledge Base: Local document processing and continuous learning

🎯 Main Applications

Chemical research assistance and analysis
Molecular structure visualization
Literature review and knowledge extraction
Handwritten formula recognition
Document-based knowledge processing

💻 Quick Start

Requirements

# Create conda environment
conda create -n gvim python=3.9.19
conda activate gvim

# Install dependencies
pip install -r requirements.txt

API Configuration ⚙️

Required API keys:

TAVILY_API_KEY="your_key_here"
REPLICATE_API_TOKEN="your_token_here"
Groq_API_KEY="your_key_here"

Launch 🚀

python app.py

🎥 Key Features Showcase

📸 Click to view feature demonstrations

1. Nature Chemistry Search Interface

2. Multimodal Chemical Recognition

3. Local Document Analysis

🆓 Free GPU Resources

Access GVIM's capabilities using Colab's free GPU resources:

📖 Citation

@article{Digital Discovery,
  author = {Kangyong Ma},
  affiliation = {College of Physics and Electronic Information Engineering, Zhejiang Normal University},
  address = {Jinhua City, 321000, China},
  doi = {10.1039/D4DD00398E},
  email = {[email protected], [email protected]}
}

📞 Contact

📧 Email

🏢 Institution

College of Physics and Electronic Information Engineering
Zhejiang Normal University
Jinhua City, 321000, China

🌟 Star us on GitHub | 📌 Commercial use requires authorization | 📑 Read our paper

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