| --- |
| dataset_info: |
| features: |
| - name: index |
| dtype: int64 |
| - name: A |
| dtype: float64 |
| - name: B |
| dtype: float64 |
| - name: C |
| dtype: float64 |
| - name: mu |
| dtype: float64 |
| - name: alpha |
| dtype: float64 |
| - name: homo |
| dtype: float64 |
| - name: lumo |
| dtype: float64 |
| - name: gap |
| dtype: float64 |
| - name: r2 |
| dtype: float64 |
| - name: zpve |
| dtype: float64 |
| - name: U0 |
| dtype: float64 |
| - name: U |
| dtype: float64 |
| - name: H |
| dtype: float64 |
| - name: G |
| dtype: float64 |
| - name: Cv |
| dtype: float64 |
| - name: smiles |
| dtype: string |
| - name: canonsmiles |
| dtype: string |
| - name: isSmilesEqual |
| dtype: bool |
| - name: generic_scaffold |
| dtype: string |
| - name: scaffold |
| dtype: string |
| - name: rdkit_WT |
| dtype: float64 |
| - name: rdkit_MR |
| dtype: float64 |
| - name: rdkit_LogP |
| dtype: float64 |
| - name: rdkit_HA |
| dtype: float64 |
| - name: rdkit_HD |
| dtype: float64 |
| splits: |
| - name: train |
| num_bytes: 29469384.608357918 |
| num_examples: 123885 |
| - name: test |
| num_bytes: 1189384.6958210405 |
| num_examples: 5000 |
| - name: validation |
| num_bytes: 1189384.6958210405 |
| num_examples: 5000 |
| download_size: 24618160 |
| dataset_size: 31848153.999999996 |
| configs: |
| - config_name: default |
| data_files: |
| - split: train |
| path: data/train-* |
| - split: test |
| path: data/test-* |
| - split: validation |
| path: data/validation-* |
| --- |
| |
