--- dataset_info: - config_name: DC50 features: - name: SMILES dtype: string - name: POI_Name dtype: string - name: POI_Sequence dtype: string - name: Ligase_Name dtype: string - name: Cell_Line dtype: string - name: Value_Type dtype: string - name: Value_Unit dtype: string - name: Value dtype: float64 - name: Value_Error dtype: float64 - name: Value_Range_Min dtype: float64 - name: Value_Range_Max dtype: float64 - name: Value_Concentration dtype: float64 - name: Assay_Time dtype: float64 - name: Value_Operator dtype: string - name: Value_Category dtype: string - name: Value_Concentration_Unit dtype: string - name: Modality dtype: string - name: POI_UniProt dtype: string - name: Ligase_UniProt dtype: string - name: Ligase_Sequence dtype: string - name: Cell_Line_ID dtype: string - name: Cell_Line_Species dtype: string - name: Reference dtype: string - name: Description dtype: string - name: Database dtype: string - name: Assay dtype: string - name: TPD_ID dtype: string - name: POI_Cluster dtype: int64 - name: SMILES_Held_Out dtype: bool - name: SMILES_Scaffold_Cluster dtype: int64 - name: SMILES_Butina_Cluster dtype: int64 splits: - name: train num_bytes: 14046158 num_examples: 4184 download_size: 574242 dataset_size: 14046158 - config_name: Dmax features: - name: SMILES dtype: string - name: POI_Name dtype: string - name: POI_Sequence dtype: string - name: Ligase_Name dtype: string - name: Cell_Line dtype: string - name: Value_Type dtype: string - name: Value_Unit dtype: string - name: Value dtype: float64 - name: Value_Error dtype: float64 - name: Value_Range_Min dtype: float64 - name: Value_Range_Max dtype: float64 - name: Value_Concentration dtype: float64 - name: Assay_Time dtype: float64 - name: Value_Operator dtype: string - name: Value_Category dtype: string - name: Value_Concentration_Unit dtype: string - name: Modality dtype: string - name: POI_UniProt dtype: string - name: Ligase_UniProt dtype: string - name: Ligase_Sequence dtype: string - name: Cell_Line_ID dtype: string - name: Cell_Line_Species dtype: string - name: Reference dtype: string - name: Description dtype: string - name: Database dtype: string - name: Assay dtype: string - name: TPD_ID dtype: string - name: POI_Cluster dtype: int64 - name: SMILES_Held_Out dtype: bool - name: SMILES_Scaffold_Cluster dtype: int64 - name: SMILES_Butina_Cluster dtype: int64 splits: - name: train num_bytes: 7751718 num_examples: 2377 download_size: 316126 dataset_size: 7751718 - config_name: default features: - name: SMILES dtype: string - name: POI_Name dtype: string - name: POI_Sequence dtype: string - name: Ligase_Name dtype: string - name: Cell_Line dtype: string - name: Value_Type dtype: string - name: Value_Unit dtype: string - name: Value dtype: float64 - name: Value_Error dtype: float64 - name: Value_Range_Min dtype: float64 - name: Value_Range_Max dtype: float64 - name: Value_Concentration dtype: float64 - name: Assay_Time dtype: float64 - name: Value_Operator dtype: string - name: Value_Category dtype: string - name: Value_Concentration_Unit dtype: string - name: Modality dtype: string - name: POI_UniProt dtype: string - name: Ligase_UniProt dtype: string - name: Ligase_Sequence dtype: string - name: Cell_Line_ID dtype: string - name: Cell_Line_Species dtype: string - name: Reference dtype: string - name: Description dtype: string - name: Database dtype: string - name: Assay dtype: string - name: TPD_ID dtype: string - name: POI_Cluster dtype: int64 - name: SMILES_Held_Out dtype: bool - name: SMILES_Scaffold_Cluster dtype: int64 - name: SMILES_Butina_Cluster dtype: int64 splits: - name: train num_bytes: 21797876 num_examples: 6561 download_size: 744106 dataset_size: 21797876 - config_name: multitask features: - name: SMILES dtype: string - name: POI_Name dtype: string - name: POI_Sequence dtype: string - name: Ligase_Name dtype: string - name: Cell_Line dtype: string - name: Value_Type_DC50 dtype: string - name: Value_Unit_DC50 dtype: string - name: Value_DC50 dtype: float64 - name: Value_Error_DC50 dtype: float64 - name: Value_Range_Min_DC50 dtype: float64 - name: Value_Range_Max_DC50 dtype: float64 - name: Value_Concentration_DC50 dtype: float64 - name: Assay_Time dtype: float64 - name: Value_Operator_DC50 dtype: string - name: Value_Category_DC50 dtype: string - name: Value_Concentration_Unit_DC50 dtype: 'null' - name: Modality dtype: string - name: POI_UniProt dtype: string - name: Ligase_UniProt dtype: string - name: Ligase_Sequence dtype: string - name: Cell_Line_ID dtype: string - name: Cell_Line_Species dtype: string - name: Reference dtype: string - name: Description dtype: string - name: Database dtype: string - name: Assay dtype: string - name: TPD_ID_DC50 dtype: string - name: POI_Cluster dtype: int64 - name: SMILES_Held_Out dtype: bool - name: SMILES_Scaffold_Cluster dtype: int64 - name: SMILES_Butina_Cluster dtype: int64 - name: Value_Type_Dmax dtype: string - name: Value_Unit_Dmax dtype: string - name: Value_Dmax dtype: float64 - name: Value_Error_Dmax dtype: float64 - name: Value_Range_Min_Dmax dtype: float64 - name: Value_Range_Max_Dmax dtype: float64 - name: Value_Concentration_Dmax dtype: float64 - name: Value_Operator_Dmax dtype: string - name: Value_Category_Dmax dtype: string - name: Value_Concentration_Unit_Dmax dtype: string - name: TPD_ID_Dmax dtype: string splits: - name: train num_bytes: 5766659 num_examples: 1563 download_size: 244944 dataset_size: 5766659 configs: - config_name: DC50 data_files: - split: train path: DC50/train-* - config_name: Dmax data_files: - split: train path: Dmax/train-* - config_name: default data_files: - split: train path: data/train-* - config_name: multitask data_files: - split: train path: multitask/train-* ---