Table 3.
Twenty-nine subgraphs with feature importance 0.001 and entropy 0.5
| SMILES | Support (Train) |
Support (Valid) |
Importance x (1e-2) |
||
|---|---|---|---|---|---|
| F_NT | F_T | F_NT | F_T | ||
| CCNN | 0.34 | 2.86 | 1.02 | – | 0.094 |
| C[C@](C)(C)C | 0.34 | 3.08 | – | – | 0.064 |
| cNc(c)c | – | 1.98 | – | 2.03 | 0.057 |
| C[C@H](C)CO | – | 2.20 | 4.08 | 0.68 | 0.048 |
| nncS | – | 1.76 | – | – | 0.044 |
| cSccc | – | 2.42 | – | 0.68 | 0.042 |
| NNC=O | – | 2.20 | – | 1.35 | 0.042 |
| cScc | 0.34 | 2.86 | – | 0.68 | 0.040 |
| cncc[nH] | – | 1.54 | – | 0.68 | 0.030 |
| CCOCn | – | 1.10 | 2.04 | – | 0.022 |
| CC(=C)N | – | 1.98 | 1.02 | 0.68 | 0.021 |
| cc(c)o | – | 1.76 | – | 1.35 | 0.020 |
| C=CN | – | 1.31 | 2.04 | 0.68 | 0.019 |
| CCC=CN | – | 1.10 | – | 0.68 | 0.018 |
| cccBr | – | 1.54 | – | 1.35 | 0.018 |
| ccScc | – | 1.76 | – | 1.35 | 0.018 |
| ccCNCCNC | – | 1.32 | – | 1.35 | 0.017 |
| cccCNCCCC | – | 1.10 | 1.02 | 2.03 | 0.017 |
| CC(N)=CC | – | 1.32 | 1.02 | – | 0.016 |
| Coc | – | 1.10 | – | 0.68 | 0.011 |
| cc(N)cS | – | 1.32 | – | – | 0.011 |
| cCNCC = O | – | 1.10 | 1.02 | – | 0.011 |
| C[C@@H](C)CO | – | 1.98 | 4.08 | 2.70 | 0.011 |
| C/C(c)=N | – | 1.10 | – | 0.68 | 0.010 |
| C=C[C@H](C)C | – | 1.10 | – | – | 0.010 |
| C1=CCCCC1 | – | 1.10 | 1.02 | 0.68 | 0.010 |
| C=C/CO | – | 1.54 | 3.06 | – | 0.010 |
| NC=CCS | – | 1.10 | – | – | 0.010 |
| C[C@@H](C)CCCC | – | 1.10 | – | 1.35 | 0.010 |
| CNCC=O | – | 1.10 | – | 0.68 | 0.010 |
| cccSC | – | 1.10 | – | 0.68 | 0.010 |