Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 100 items • Updated
Datasets:
smiles stringlengths 3 78 | u0_atom stringlengths 5 8 | SMILES_original stringlengths 3 78 | SMILES_canonical stringlengths 1 22 | structure_key stringlengths 5 26 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 6.83k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|
[H]C([H])([H])C([H])([H])[H] | -712.42 | [H]C([H])([H])C([H])([H])[H] | CC | ["CC"] | valid | 0 | qm7 | qm7/qm7.csv | 2 | 1 |
[H]C([H])=C([H])[H] | -564.21 | [H]C([H])=C([H])[H] | C=C | ["C=C"] | valid | 0 | qm7 | qm7/qm7.csv | 3 | 1 |
[H]OC([H])([H])C([H])([H])[H] | -808.87 | [H]OC([H])([H])C([H])([H])[H] | CCO | ["CCO"] | valid | 0 | qm7 | qm7/qm7.csv | 5 | 1 |
[H]C([H])([H])OC([H])([H])[H] | -796.98 | [H]C([H])([H])OC([H])([H])[H] | COC | ["COC"] | valid | 0 | qm7 | qm7/qm7.csv | 7 | 1 |
[H]C#CC([H])([H])[H] | -708.37 | [H]C#CC([H])([H])[H] | C#CC | ["C#CC"] | valid | 0 | qm7 | qm7/qm7.csv | 11 | 1 |
[H]C1([H])OC1([H])[H] | -653.44 | [H]C1([H])OC1([H])[H] | C1CO1 | ["C1CO1"] | valid | 0 | qm7 | qm7/qm7.csv | 16 | 1 |
[H]C([H])=C([H])C([H])([H])C([H])([H])[H] | -1159.41 | [H]C([H])=C([H])C([H])([H])C([H])([H])[H] | C=CCC | ["C=CCC"] | valid | 0 | qm7 | qm7/qm7.csv | 18 | 1 |
[H]C#CC([H])([H])C([H])([H])[H] | -1003.91 | [H]C#CC([H])([H])C([H])([H])[H] | C#CCC | ["C#CCC"] | valid | 0 | qm7 | qm7/qm7.csv | 19 | 1 |
[H]C([H])=C([H])C#N | -768.02 | [H]C([H])=C([H])C#N | C=CC#N | ["C=CC#N"] | valid | 0 | qm7 | qm7/qm7.csv | 23 | 1 |
[H]N([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1177.16 | [H]N([H])C([H])(C([H])([H])[H])C([H])([H])[H] | CC(C)N | ["CC(C)N"] | valid | 0 | qm7 | qm7/qm7.csv | 25 | 1 |
[H]N([H])C1([H])C([H])([H])C1([H])[H] | -1029.75 | [H]N([H])C1([H])C([H])([H])C1([H])[H] | NC1CC1 | ["NC1CC1"] | valid | 0 | qm7 | qm7/qm7.csv | 31 | 1 |
[H]C1([H])OC([H])([H])C1([H])[H] | -952.57 | [H]C1([H])OC([H])([H])C1([H])[H] | C1COC1 | ["C1COC1"] | valid | 0 | qm7 | qm7/qm7.csv | 34 | 1 |
[H]OC([H])([H])C([H])([H])C([H])([H])[H] | -1104.57 | [H]OC([H])([H])C([H])([H])C([H])([H])[H] | CCCO | ["CCCO"] | valid | 0 | qm7 | qm7/qm7.csv | 36 | 1 |
[H]C(=O)C([H])=C([H])[H] | -831.06 | [H]C(=O)C([H])=C([H])[H] | C=CC=O | ["C=CC=O"] | valid | 0 | qm7 | qm7/qm7.csv | 37 | 1 |
[H]C([H])=C([H])OC([H])([H])[H] | -953.53 | [H]C([H])=C([H])OC([H])([H])[H] | C=COC | ["C=COC"] | valid | 0 | qm7 | qm7/qm7.csv | 43 | 1 |
[H][C]([H])[N]OC([H])([H])[H] | -803.46 | [H][C]([H])[N]OC([H])([H])[H] | [CH2][N]OC | ["[CH2][N]OC"] | valid | 0 | qm7 | qm7/qm7.csv | 52 | 1 |
[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1305.32 | [H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | CC(C)C | ["CC(C)C"] | valid | 0 | qm7 | qm7/qm7.csv | 54 | 1 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])[H] | -1161.23 | [H]C([H])=C(C([H])([H])[H])C([H])([H])[H] | C=C(C)C | ["C=C(C)C"] | valid | 0 | qm7 | qm7/qm7.csv | 59 | 1 |
[H]C([H])([H])C(=O)C([H])([H])C([H])([H])[H] | -1276.16 | [H]C([H])([H])C(=O)C([H])([H])C([H])([H])[H] | CCC(C)=O | ["CCC(C)=O"] | valid | 0 | qm7 | qm7/qm7.csv | 61 | 1 |
[H]C#CC([H])(O[H])C([H])([H])[H] | -1099.75 | [H]C#CC([H])(O[H])C([H])([H])[H] | C#CC(C)O | ["C#CC(C)O"] | valid | 0 | qm7 | qm7/qm7.csv | 69 | 1 |
[H]C1=C([H])C([H])([H])C([H])([H])C1([H])[H] | -1331.79 | [H]C1=C([H])C([H])([H])C([H])([H])C1([H])[H] | C1=CCCC1 | ["C1=CCCC1"] | valid | 0 | qm7 | qm7/qm7.csv | 70 | 1 |
[H]C([H])=C(OC([H])([H])[H])C([H])([H])[H] | -1251.26 | [H]C([H])=C(OC([H])([H])[H])C([H])([H])[H] | C=C(C)OC | ["C=C(C)OC"] | valid | 0 | qm7 | qm7/qm7.csv | 75 | 1 |
[H]OC([H])([H])C1([H])C([H])([H])C1([H])[H] | -1253.73 | [H]OC([H])([H])C1([H])C([H])([H])C1([H])[H] | OCC1CC1 | ["OCC1CC1"] | valid | 0 | qm7 | qm7/qm7.csv | 80 | 1 |
[H]C#CC([H])([H])C([H])([H])O[H] | -1099.93 | [H]C#CC([H])([H])C([H])([H])O[H] | C#CCCO | ["C#CCCO"] | valid | 0 | qm7 | qm7/qm7.csv | 85 | 1 |
[H]C1=NOC([H])([H])C1([H])[H] | -980.76 | [H]C1=NOC([H])([H])C1([H])[H] | C1=NOCC1 | ["C1=NOCC1"] | valid | 0 | qm7 | qm7/qm7.csv | 86 | 1 |
[H]ON=C(C([H])([H])[H])C([H])([H])[H] | -1119.24 | [H]ON=C(C([H])([H])[H])C([H])([H])[H] | CC(C)=NO | ["CC(C)=NO"] | valid | 0 | qm7 | qm7/qm7.csv | 88 | 1 |
[H]C(=O)N(C([H])([H])[H])C([H])([H])[H] | -1152.68 | [H]C(=O)N(C([H])([H])[H])C([H])([H])[H] | CN(C)C=O | ["CN(C)C=O"] | valid | 0 | qm7 | qm7/qm7.csv | 97 | 1 |
[H]N(C(=O)C([H])([H])[H])C([H])([H])[H] | -1160.91 | [H]N(C(=O)C([H])([H])[H])C([H])([H])[H] | CNC(C)=O | ["CNC(C)=O"] | valid | 0 | qm7 | qm7/qm7.csv | 98 | 1 |
[H]N([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1262.44 | [H]N([H])C([H])([H])C([H])([H])OC([H])([H])[H] | COCCN | ["COCCN"] | valid | 0 | qm7 | qm7/qm7.csv | 100 | 1 |
[H]N([H])C([H])([H])C1([H])OC1([H])[H] | -1118.53 | [H]N([H])C([H])([H])C1([H])OC1([H])[H] | NCC1CO1 | ["NCC1CO1"] | valid | 0 | qm7 | qm7/qm7.csv | 105 | 1 |
[H]C(=O)C([H])=C([H])N([H])[H] | -1013.4 | [H]C(=O)C([H])=C([H])N([H])[H] | NC=CC=O | ["NC=CC=O"] | valid | 0 | qm7 | qm7/qm7.csv | 107 | 1 |
[H]C#CC(=O)N([H])[H] | -862.34 | [H]C#CC(=O)N([H])[H] | C#CC(N)=O | ["C#CC(N)=O"] | valid | 0 | qm7 | qm7/qm7.csv | 109 | 1 |
[H]C#CC([H])([H])C([H])=C([H])[H] | -1153.43 | [H]C#CC([H])([H])C([H])=C([H])[H] | C#CCC=C | ["C#CCC=C"] | valid | 0 | qm7 | qm7/qm7.csv | 112 | 1 |
[H]OC([H])([H])C1([H])N([H])C1([H])[H] | -1120.22 | [H]OC([H])([H])C1([H])N([H])C1([H])[H] | OCC1CN1 | ["OCC1CN1"] | valid | 0 | qm7 | qm7/qm7.csv | 114 | 1 |
[H]C#CC([H])=C([H])C([H])([H])[H] | -1158.13 | [H]C#CC([H])=C([H])C([H])([H])[H] | C#CC=CC | ["C#CC=CC"] | valid | 0 | qm7 | qm7/qm7.csv | 124 | 1 |
[H]C([H])=C([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1455.85 | [H]C([H])=C([H])C([H])(C([H])([H])[H])C([H])([H])[H] | C=CC(C)C | ["C=CC(C)C"] | valid | 0 | qm7 | qm7/qm7.csv | 128 | 1 |
[H]C#CC#CC([H])([H])[H] | -947.54 | [H]C#CC#CC([H])([H])[H] | C#CC#CC | ["C#CC#CC"] | valid | 0 | qm7 | qm7/qm7.csv | 131 | 1 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1455.34 | [H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])[H] | C=CCCC | ["C=CCCC"] | valid | 0 | qm7 | qm7/qm7.csv | 135 | 1 |
[H]C#CC([H])([H])C([H])([H])C([H])([H])[H] | -1300.05 | [H]C#CC([H])([H])C([H])([H])C([H])([H])[H] | C#CCCC | ["C#CCCC"] | valid | 0 | qm7 | qm7/qm7.csv | 136 | 1 |
[H]C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1454.38 | [H]C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | CC1CC1C | ["CC1CC1C"] | valid | 0 | qm7 | qm7/qm7.csv | 137 | 1 |
[H]N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1339 | [H]N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | C1CCNC1 | ["C1CCNC1"] | valid | 0 | qm7 | qm7/qm7.csv | 138 | 1 |
[H]N1C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1322.48 | [H]N1C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | CC1CCN1 | ["CC1CCN1"] | valid | 0 | qm7 | qm7/qm7.csv | 142 | 1 |
[H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])[H] | -1315.9 | [H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])[H] | CC1CN1C | ["CC1CN1C"] | valid | 0 | qm7 | qm7/qm7.csv | 144 | 1 |
[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1453.11 | [H]C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | CC1CCC1 | ["CC1CCC1"] | valid | 0 | qm7 | qm7/qm7.csv | 148 | 1 |
[H]C([H])=C([H])C1([H])N([H])C1([H])[H] | -1173.81 | [H]C([H])=C([H])C1([H])N([H])C1([H])[H] | C=CC1CN1 | ["C=CC1CN1"] | valid | 0 | qm7 | qm7/qm7.csv | 150 | 1 |
[H]C#CC1([H])N([H])C1([H])[H] | -1018.13 | [H]C#CC1([H])N([H])C1([H])[H] | C#CC1CN1 | ["C#CC1CN1"] | valid | 0 | qm7 | qm7/qm7.csv | 151 | 1 |
[H]C#CC([H])([H])C#N | -903.23 | [H]C#CC([H])([H])C#N | C#CCC#N | ["C#CCC#N"] | valid | 0 | qm7 | qm7/qm7.csv | 154 | 1 |
[H]C([H])=C(C#N)C([H])([H])[H] | -1065.62 | [H]C([H])=C(C#N)C([H])([H])[H] | C=C(C)C#N | ["C=C(C)C#N"] | valid | 0 | qm7 | qm7/qm7.csv | 158 | 1 |
[H]C([H])([H])C([H])(C#N)C([H])([H])[H] | -1210.47 | [H]C([H])([H])C([H])(C#N)C([H])([H])[H] | CC(C)C#N | ["CC(C)C#N"] | valid | 0 | qm7 | qm7/qm7.csv | 162 | 1 |
[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1453.58 | [H]C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | CCC1CC1 | ["CCC1CC1"] | valid | 0 | qm7 | qm7/qm7.csv | 170 | 1 |
[H]C([H])=C([H])C([H])(N([H])[H])C([H])([H])[H] | -1325.98 | [H]C([H])=C([H])C([H])(N([H])[H])C([H])([H])[H] | C=CC(C)N | ["C=CC(C)N"] | valid | 0 | qm7 | qm7/qm7.csv | 171 | 1 |
[H]C([H])([H])N1C([H])([H])C([H])([H])C1([H])[H] | -1313.49 | [H]C([H])([H])N1C([H])([H])C([H])([H])C1([H])[H] | CN1CCC1 | ["CN1CCC1"] | valid | 0 | qm7 | qm7/qm7.csv | 174 | 1 |
[H]N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1466.12 | [H]N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | CNC(C)C | ["CNC(C)C"] | valid | 0 | qm7 | qm7/qm7.csv | 176 | 1 |
[H]C([H])=C([H])C([H])([H])N([H])C([H])([H])[H] | -1319.45 | [H]C([H])=C([H])C([H])([H])N([H])C([H])([H])[H] | C=CCNC | ["C=CCNC"] | valid | 0 | qm7 | qm7/qm7.csv | 177 | 1 |
[H]N(C([H])([H])[H])C([H])([H])C#N | -1070.7 | [H]N(C([H])([H])[H])C([H])([H])C#N | CNCC#N | ["CNCC#N"] | valid | 0 | qm7 | qm7/qm7.csv | 179 | 1 |
[H]C([H])=C([H])C([H])([H])C([H])([H])N([H])[H] | -1325.85 | [H]C([H])=C([H])C([H])([H])C([H])([H])N([H])[H] | C=CCCN | ["C=CCCN"] | valid | 0 | qm7 | qm7/qm7.csv | 185 | 1 |
[H]C1OC([H])=C([H])C=1[H] | -1006.35 | [H]C1OC([H])=C([H])C=1[H] | c1ccoc1 | ["c1ccoc1"] | valid | 0 | qm7 | qm7/qm7.csv | 189 | 1 |
[H]C1([H])OC([H])([H])C([H])([H])C1([H])[H] | -1268.15 | [H]C1([H])OC([H])([H])C([H])([H])C1([H])[H] | C1CCOC1 | ["C1CCOC1"] | valid | 0 | qm7 | qm7/qm7.csv | 190 | 1 |
[H]C1=C([H])C([H])([H])OC1([H])[H] | -1125.26 | [H]C1=C([H])C([H])([H])OC1([H])[H] | C1=CCOC1 | ["C1=CCOC1"] | valid | 0 | qm7 | qm7/qm7.csv | 191 | 1 |
[H]C([H])([H])C1([H])OC1([H])C([H])([H])[H] | -1254.21 | [H]C([H])([H])C1([H])OC1([H])C([H])([H])[H] | CC1OC1C | ["CC1OC1C"] | valid | 0 | qm7 | qm7/qm7.csv | 197 | 1 |
[H]OC1(C([H])([H])[H])C([H])([H])C1([H])[H] | -1254.7 | [H]OC1(C([H])([H])[H])C([H])([H])C1([H])[H] | CC1(O)CC1 | ["CC1(O)CC1"] | valid | 0 | qm7 | qm7/qm7.csv | 198 | 1 |
[H]C(=O)C([H])([H])C([H])=C([H])[H] | -1123.32 | [H]C(=O)C([H])([H])C([H])=C([H])[H] | C=CCC=O | ["C=CCC=O"] | valid | 0 | qm7 | qm7/qm7.csv | 204 | 1 |
[H]C(=O)C([H])=C([H])C([H])([H])[H] | -1132.01 | [H]C(=O)C([H])=C([H])C([H])([H])[H] | CC=CC=O | ["CC=CC=O"] | valid | 0 | qm7 | qm7/qm7.csv | 206 | 1 |
[H]OC([H])([H])C#CC([H])([H])[H] | -1104.19 | [H]OC([H])([H])C#CC([H])([H])[H] | CC#CCO | ["CC#CCO"] | valid | 0 | qm7 | qm7/qm7.csv | 212 | 1 |
[H]C(=O)C#CC([H])([H])[H] | -972.49 | [H]C(=O)C#CC([H])([H])[H] | CC#CC=O | ["CC#CC=O"] | valid | 0 | qm7 | qm7/qm7.csv | 213 | 1 |
[H]C([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])[H] | -1602.28 | [H]C([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])[H] | CC#CCCC | ["CC#CCCC"] | valid | 0 | qm7 | qm7/qm7.csv | 215 | 1 |
[H]C1([H])N(C1([H])[H])C1([H])C([H])([H])C1([H])[H] | -1462.74 | [H]C1([H])N(C1([H])[H])C1([H])C([H])([H])C1([H])[H] | C1CC1N1CC1 | ["C1CC1N1CC1"] | valid | 0 | qm7 | qm7/qm7.csv | 222 | 1 |
[H]C1([H])N2C([H])([H])C2([H])C([H])([H])C1([H])[H] | -1484.87 | [H]C1([H])N2C([H])([H])C2([H])C([H])([H])C1([H])[H] | C1CC2CN2C1 | ["C1CC2CN2C1"] | valid | 0 | qm7 | qm7/qm7.csv | 226 | 1 |
[H]C1=NC([H])([H])C([H])=C([H])N1[H] | -1242.67 | [H]C1=NC([H])([H])C([H])=C([H])N1[H] | C1=CNC=NC1 | ["C1=CNC=NC1"] | valid | 0 | qm7 | qm7/qm7.csv | 232 | 1 |
[H]C1=NN([H])C([H])([H])C([H])([H])C1([H])[H] | -1363.99 | [H]C1=NN([H])C([H])([H])C([H])([H])C1([H])[H] | C1=NNCCC1 | ["C1=NNCCC1"] | valid | 0 | qm7 | qm7/qm7.csv | 240 | 1 |
[H]N([H])C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1622.21 | [H]N([H])C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | CC1(C)CC1N | ["CC1(C)CC1N"] | valid | 0 | qm7 | qm7/qm7.csv | 252 | 1 |
[H]N1C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1637.38 | [H]N1C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | CC1CCCN1 | ["CC1CCCN1"] | valid | 0 | qm7 | qm7/qm7.csv | 254 | 1 |
[H]N1C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1621.32 | [H]N1C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | CC1CC(C)N1 | ["CC1CC(C)N1"] | valid | 0 | qm7 | qm7/qm7.csv | 257 | 1 |
[H]C([H])([H])N1C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1613.95 | [H]C([H])([H])N1C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | CC1C(C)N1C | ["CC1C(C)N1C"] | valid | 0 | qm7 | qm7/qm7.csv | 260 | 1 |
[H]N1C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H] | -1614.97 | [H]N1C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H] | CC1(C)CNC1 | ["CC1(C)CNC1"] | valid | 0 | qm7 | qm7/qm7.csv | 264 | 1 |
[H]C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1749.36 | [H]C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | CCCC1CC1 | ["CCCC1CC1"] | valid | 0 | qm7 | qm7/qm7.csv | 266 | 1 |
[H][C]([H])[N]N1C([H])([H])C1([H])C([H])([H])[H] | -1324.33 | [H][C]([H])[N]N1C([H])([H])C1([H])C([H])([H])[H] | [CH2][N]N1CC1C | ["[CH2][N]N1CC1C"] | valid | 0 | qm7 | qm7/qm7.csv | 271 | 1 |
[H]N1C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1614.89 | [H]N1C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | CC1CNC1C | ["CC1CNC1C"] | valid | 0 | qm7 | qm7/qm7.csv | 272 | 1 |
[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1750.35 | [H]C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | CC(C)C1CC1 | ["CC(C)C1CC1"] | valid | 0 | qm7 | qm7/qm7.csv | 277 | 1 |
[H]C([H])=C([H])C1([H])N([H])C1([H])C([H])([H])[H] | -1471.27 | [H]C([H])=C([H])C1([H])N([H])C1([H])C([H])([H])[H] | C=CC1NC1C | ["C=CC1NC1C"] | valid | 0 | qm7 | qm7/qm7.csv | 286 | 1 |
[H]N1C([H])([H])C([H])(N([H])[H])C1([H])C([H])([H])[H] | -1481.86 | [H]N1C([H])([H])C([H])(N([H])[H])C1([H])C([H])([H])[H] | CC1NCC1N | ["CC1NCC1N"] | valid | 0 | qm7 | qm7/qm7.csv | 291 | 1 |
[H]N([H])C1([H])C([H])([H])C1(N([H])[H])C([H])([H])[H] | -1490.56 | [H]N([H])C1([H])C([H])([H])C1(N([H])[H])C([H])([H])[H] | CC1(N)CC1N | ["CC1(N)CC1N"] | valid | 0 | qm7 | qm7/qm7.csv | 292 | 1 |
[H]N([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1622.97 | [H]N([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | CC1(N)CCC1 | ["CC1(N)CCC1"] | valid | 0 | qm7 | qm7/qm7.csv | 293 | 1 |
[H]C([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1894.96 | [H]C([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | CC(C)C(C)C | ["CC(C)C(C)C"] | valid | 0 | qm7 | qm7/qm7.csv | 297 | 1 |
[H]C([H])=C([H])C1([H])N([H])C([H])([H])C1([H])[H] | -1469.62 | [H]C([H])=C([H])C1([H])N([H])C([H])([H])C1([H])[H] | C=CC1CCN1 | ["C=CC1CCN1"] | valid | 0 | qm7 | qm7/qm7.csv | 302 | 1 |
[H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1612.35 | [H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | CCC1CN1C | ["CCC1CN1C"] | valid | 0 | qm7 | qm7/qm7.csv | 305 | 1 |
[H]C#CC1([H])C([H])([H])N([H])C1([H])[H] | -1311.9 | [H]C#CC1([H])C([H])([H])N([H])C1([H])[H] | C#CC1CNC1 | ["C#CC1CNC1"] | valid | 0 | qm7 | qm7/qm7.csv | 309 | 1 |
[H]N1C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1615.87 | [H]N1C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H] | CCCC1CN1 | ["CCCC1CN1"] | valid | 0 | qm7 | qm7/qm7.csv | 312 | 1 |
[H]C([H])=C(C([H])([H])[H])C1([H])N([H])C1([H])[H] | -1472.82 | [H]C([H])=C(C([H])([H])[H])C1([H])N([H])C1([H])[H] | C=C(C)C1CN1 | ["C=C(C)C1CN1"] | valid | 0 | qm7 | qm7/qm7.csv | 316 | 1 |
[H]N1C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1617.95 | [H]N1C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H] | CC(C)C1CN1 | ["CC(C)C1CN1"] | valid | 0 | qm7 | qm7/qm7.csv | 317 | 1 |
[H]C([H])=C([H])C#CC#N | -1053.94 | [H]C([H])=C([H])C#CC#N | C=CC#CC#N | ["C=CC#CC#N"] | valid | 0 | qm7 | qm7/qm7.csv | 325 | 1 |
[H]C(=C([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H] | -1624.79 | [H]C(=C([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H] | CC=CCCN | ["CC=CCCN"] | valid | 0 | qm7 | qm7/qm7.csv | 330 | 1 |
[H]N([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1766.7 | [H]N([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | CC(C)CCN | ["CC(C)CCN"] | valid | 0 | qm7 | qm7/qm7.csv | 339 | 1 |
[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C#N | -1507.23 | [H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C#N | CC(C)CC#N | ["CC(C)CC#N"] | valid | 0 | qm7 | qm7/qm7.csv | 346 | 1 |
[H]C(=C([H])C([H])([H])C([H])([H])[H])C([H])([H])N([H])[H] | -1624.5 | [H]C(=C([H])C([H])([H])C([H])([H])[H])C([H])([H])N([H])[H] | CCC=CCN | ["CCC=CCN"] | valid | 0 | qm7 | qm7/qm7.csv | 351 | 1 |
[H]C1=C([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1480.58 | [H]C1=C([H])C2([H])C([H])([H])C2([H])C1([H])[H] | C1=CC2CC2C1 | ["C1=CC2CC2C1"] | valid | 0 | qm7 | qm7/qm7.csv | 353 | 1 |
[H]C([H])=C(C#N)C([H])([H])C([H])([H])[H] | -1363 | [H]C([H])=C(C#N)C([H])([H])C([H])([H])[H] | C=C(C#N)CC | ["C=C(C#N)CC"] | valid | 0 | qm7 | qm7/qm7.csv | 355 | 1 |
[H]C([H])([H])C([H])([H])C([H])(C#N)C([H])([H])[H] | -1505.93 | [H]C([H])([H])C([H])([H])C([H])(C#N)C([H])([H])[H] | CCC(C)C#N | ["CCC(C)C#N"] | valid | 0 | qm7 | qm7/qm7.csv | 358 | 1 |
[H]N([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1768.13 | [H]N([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | CCCC(C)N | ["CCCC(C)N"] | valid | 0 | qm7 | qm7/qm7.csv | 361 | 1 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1760.25 | [H]N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | CCCCNC | ["CCCCNC"] | valid | 0 | qm7 | qm7/qm7.csv | 363 | 1 |
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QM7 molecular atomization energy (DeepChem SMILES view)
Atomization-energy regression for small organic molecules with up to seven heavy atoms. This SMILES benchmark contains 6,834 molecules; the full 7,165-record matrix reference is listed separately.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-qm7", "default")
Where the data comes from
- Original data: http://quantum-machine.org/datasets/
- Original study: Rupp et al. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning (2012)
- Redistributed by: MoleculeNet (DeepChem) (dataset page)
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
default |
full | 6,834 | u0_atom u0 atom (regression; kcal/mol) |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Files and modalities
| Modality | Where | Content |
|---|---|---|
| 3D structures | structures/qm7.mat (18 MB) |
Original QM7 MATLAB reference file, unchanged, with coordinates, nuclear charges, Coulomb matrices and energies. This original source has broader coverage than the 6,834-row converted SMILES table and that table does not retain original molecule IDs. No row-number mapping to the SMILES table is asserted. |
| 3D structures | structures/gdb7_v2.tar.gz (2 MB) |
Original DeepChem QM7 SDF conversion archive, unchanged. The catalog records graph-conversion defects in this release; retain it for provenance and consult the original MATLAB coordinates. Its row order is not a verified mapping to the converted SMILES table. |
Download an individual file:
from huggingface_hub import hf_hub_download
path = hf_hub_download("liuganghuggingface/moldata-qm7", "structures/gdb7_v2.tar.gz", repo_type="dataset")
Data quality
- computed: Labels are computed (for example DFT or molecular dynamics).
- all structures readable: All 6,834 SMILES were read with RDKit.
- 40.9% undefined stereo: 40.9% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 6,832 labeled molecules: 6,832 molecules have a label.
- no source split: Make your own split. A random split puts near-identical molecules in both training and test sets, so results look better than they will on new compounds. Splitting by scaffold, or by date when dates are given, gives a more realistic estimate.
Dataset notes
- The DeepChem SMILES table contains 6,834 of the original 7,165 QM7 records. Converted gdb7 SDF files contain documented extra structures and graph-conversion differences.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
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