--- dataset_info: - config_name: DCAF7 features: - name: COMPOUND_ID dtype: string - name: LIBRARY_ID dtype: string - name: LABEL dtype: int32 - name: MW dtype: float32 - name: ALOGP dtype: float32 - name: ECFP4_indices sequence: uint16 - name: ECFP4_values sequence: uint16 - name: ECFP6_indices sequence: uint16 - name: ECFP6_values sequence: uint16 - name: FCFP4_indices sequence: uint16 - name: FCFP4_values sequence: uint16 - name: FCFP6_indices sequence: uint16 - name: FCFP6_values sequence: uint16 - name: MACCS_indices sequence: uint16 - name: MACCS_values sequence: uint16 - name: RDK_indices sequence: uint16 - name: RDK_values sequence: uint16 - name: AVALON_indices sequence: uint16 - name: AVALON_values sequence: uint16 - name: ATOMPAIR_indices sequence: uint16 - name: ATOMPAIR_values sequence: uint16 - name: TOPTOR_indices sequence: uint16 - name: TOPTOR_values sequence: uint16 splits: - name: train num_bytes: 4437627052 num_examples: 512199 download_size: 1809833636 dataset_size: 4437627052 - config_name: LRRK2 features: - name: COMPOUND_ID dtype: string - name: LIBRARY_ID dtype: string - name: LABEL dtype: int32 - name: MW dtype: float32 - name: ALOGP dtype: float32 - name: ECFP4_indices list: uint16 - name: ECFP4_values list: uint16 - name: ECFP6_indices list: uint16 - name: ECFP6_values list: uint16 - name: FCFP4_indices list: uint16 - name: FCFP4_values list: uint16 - name: FCFP6_indices list: uint16 - name: FCFP6_values list: uint16 - name: MACCS_indices list: uint16 - name: MACCS_values list: uint16 - name: RDK_indices list: uint16 - name: RDK_values list: uint16 - name: AVALON_indices list: uint16 - name: AVALON_values list: uint16 - name: ATOMPAIR_indices list: uint16 - name: ATOMPAIR_values list: uint16 - name: TOPTOR_indices list: uint16 - name: TOPTOR_values list: uint16 splits: - name: train num_bytes: 2567986954 num_examples: 320791 download_size: 1057052171 dataset_size: 2567986954 - config_name: SETDB1 features: - name: COMPOUND_ID dtype: string - name: LIBRARY_ID dtype: string - name: LABEL dtype: int32 - name: MW dtype: float32 - name: ALOGP dtype: float32 - name: ECFP4_indices list: uint16 - name: ECFP4_values list: uint16 - name: ECFP6_indices list: uint16 - name: ECFP6_values list: uint16 - name: FCFP4_indices list: uint16 - name: FCFP4_values list: uint16 - name: FCFP6_indices list: uint16 - name: FCFP6_values list: uint16 - name: MACCS_indices list: uint16 - name: MACCS_values list: uint16 - name: RDK_indices list: uint16 - name: RDK_values list: uint16 - name: AVALON_indices list: uint16 - name: AVALON_values list: uint16 - name: ATOMPAIR_indices list: uint16 - name: ATOMPAIR_values list: uint16 - name: TOPTOR_indices list: uint16 - name: TOPTOR_values list: uint16 splits: - name: train num_bytes: 3368828730 num_examples: 419679 download_size: 1372120106 dataset_size: 3368828730 - config_name: WDR12 features: - name: COMPOUND_ID dtype: string - name: LIBRARY_ID dtype: string - name: LABEL dtype: int32 - name: MW dtype: float32 - name: ALOGP dtype: float32 - name: ECFP4_indices list: uint16 - name: ECFP4_values list: uint16 - name: ECFP6_indices list: uint16 - name: ECFP6_values list: uint16 - name: FCFP4_indices list: uint16 - name: FCFP4_values list: uint16 - name: FCFP6_indices list: uint16 - name: FCFP6_values list: uint16 - name: MACCS_indices list: uint16 - name: MACCS_values list: uint16 - name: RDK_indices list: uint16 - name: RDK_values list: uint16 - name: AVALON_indices list: uint16 - name: AVALON_values list: uint16 - name: ATOMPAIR_indices list: uint16 - name: ATOMPAIR_values list: uint16 - name: TOPTOR_indices list: uint16 - name: TOPTOR_values list: uint16 splits: - name: train num_bytes: 1092486474 num_examples: 140808 download_size: 447931553 dataset_size: 1092486474 - config_name: WDR91 features: - name: COMPOUND_ID dtype: string - name: LIBRARY_ID dtype: string - name: LABEL dtype: int32 - name: MW dtype: float32 - name: ALOGP dtype: float32 - name: ECFP4_indices sequence: uint16 - name: ECFP4_values sequence: uint16 - name: ECFP6_indices sequence: uint16 - name: ECFP6_values sequence: uint16 - name: FCFP4_indices sequence: uint16 - name: FCFP4_values sequence: uint16 - name: FCFP6_indices sequence: uint16 - name: FCFP6_values sequence: uint16 - name: MACCS_indices sequence: uint16 - name: MACCS_values sequence: uint16 - name: RDK_indices sequence: uint16 - name: RDK_values sequence: uint16 - name: AVALON_indices sequence: uint16 - name: AVALON_values sequence: uint16 - name: ATOMPAIR_indices sequence: uint16 - name: ATOMPAIR_values sequence: uint16 - name: TOPTOR_indices sequence: uint16 - name: TOPTOR_values sequence: uint16 splits: - name: train num_bytes: 3084455761 num_examples: 375595 download_size: 1265745132 dataset_size: 3084455761 - config_name: WDR91_test features: - name: RandomID dtype: string - name: SMILES dtype: string - name: MW dtype: float32 - name: AlogP dtype: float32 - name: ECFP4_indices list: uint16 - name: ECFP4_values list: uint16 - name: ECFP6_indices list: uint16 - name: ECFP6_values list: uint16 - name: FCFP4_indices list: uint16 - name: FCFP4_values list: uint16 - name: FCFP6_indices list: uint16 - name: FCFP6_values list: uint16 - name: MACCS_indices list: uint16 - name: MACCS_values list: uint16 - name: RDK_indices list: uint16 - name: RDK_values list: uint16 - name: AVALON_indices list: uint16 - name: AVALON_values list: uint16 - name: ATOMPAIR_indices list: uint16 - name: ATOMPAIR_values list: uint16 - name: TOPTOR_indices list: uint16 - name: TOPTOR_values list: uint16 splits: - name: train num_bytes: 1994680534 num_examples: 339258 download_size: 813330958 dataset_size: 1994680534 configs: - config_name: DCAF7 data_files: - split: train path: DCAF7/train-* - config_name: LRRK2 data_files: - split: train path: LRRK2/train-* - config_name: SETDB1 data_files: - split: train path: SETDB1/train-* - config_name: WDR12 data_files: - split: train path: WDR12/train-* - config_name: WDR91 data_files: - split: train path: WDR91/train-* - config_name: WDR91_test data_files: - split: train path: WDR91_test/train-* ---