--- tags: - chemistry - cheminformatics - drug-discovery - organic-chemistry - molecular-generation - small-molecules - SAVI - huggingscience - science pretty_name: Synthetically Accessible Virtual Inventory (SAVI) 2020 configs: - config_name: default data_files: - split: train path: data/train-* dataset_info: features: - name: product_name dtype: string - name: product_hashisy dtype: string - name: product_smiles dtype: string - name: formula dtype: string - name: weight dtype: float64 - name: rotbonds dtype: int64 - name: h_donors dtype: int64 - name: h_acceptors dtype: int64 - name: e_tpsa dtype: float64 - name: fsp3 dtype: float64 - name: complexity dtype: float64 - name: product_qed_score dtype: float64 - name: benzenoid_index dtype: float64 - name: charged_group_counts dtype: string - name: hydrogen_bond_center_count dtype: int64 - name: heavy_atoms dtype: int64 - name: stereo_count dtype: string - name: ring_system_count dtype: int64 - name: e_nesssr dtype: int64 - name: e_nsssr dtype: int64 - name: product_aroring_count dtype: int64 - name: product_aliring_count dtype: int64 - name: stdinchi dtype: string - name: stdinchikey dtype: string - name: product_stereo_tauto_hash dtype: string - name: ro5_violations dtype: float64 - name: ro3_violations dtype: float64 - name: pains_filter_match_count dtype: int64 - name: pains_filter_match_name dtype: string - name: genotoxic_alerts dtype: string - name: xlogp2 dtype: float64 - name: xlogp dtype: float64 - name: bw_demerit_score dtype: int64 - name: bw_demerit_components dtype: string - name: reaction_hashisy dtype: string - name: reaction_smiles dtype: string - name: transform_name dtype: string - name: transform_id dtype: int64 - name: lhasa_score dtype: int64 - name: min_delta dtype: int64 - name: lhasa_scoring_history dtype: string - name: lhasa_reaction_conditions dtype: string - name: lhasa_reaction_actual_conditions dtype: string - name: lhasa_reaction_warnings dtype: string - name: reaction_delta_ring_count dtype: int64 - name: reaction_delta_aroring_count dtype: int64 - name: reaction_delta_aliring_count dtype: int64 - name: rinchi dtype: string - name: rinchikey_long dtype: string - name: rinchikey_short dtype: string - name: rinchikey_web dtype: string - name: r1_hashisy dtype: string - name: r1_smiles dtype: string - name: r1_bbsource dtype: string - name: r1_ident dtype: string - name: r1_inchi dtype: string - name: r1_inchikey dtype: string - name: r1_protection_required dtype: int64 - name: r1_protected dtype: int64 - name: r1_url dtype: string - name: r2_hashisy dtype: string - name: r2_smiles dtype: string - name: r2_bbsource dtype: string - name: r2_ident dtype: string - name: r2_inchi dtype: string - name: r2_inchikey dtype: string - name: r2_protection_required dtype: int64 - name: r2_protected dtype: int64 - name: r2_url dtype: string - name: fmt_chunkid dtype: int64 - name: score_class dtype: string - name: record_number dtype: int64 splits: - name: train num_examples: 1526316392 download_size: 178348923000 dataset_size: 250000000000 size_categories: - 1B