| { |
| "arctander_parse_counts": { |
| "arctander_source_available_masked_no_clean_crosswalk_hit": 27, |
| "parsed_from_arctander": 57, |
| "parsed_from_arctander_multihot": 28 |
| }, |
| "class_z_carriers": [ |
| "142-91-6", |
| "25265-71-8", |
| "64-17-5", |
| "84-66-2", |
| "SMILES:CC(O)CO" |
| ], |
| "coverage_table": { |
| "class_z_carriers_character_excluded": 5, |
| "materials_with_authoritative_character_label_taxonomy_reference_plus_parsed_from_source_excluding_z": 89, |
| "materials_with_both_axes_excluding_z": 20, |
| "materials_with_neither_axis_excluding_z": 502, |
| "materials_with_substantivity_measured_poucher_model_ready": 170, |
| "per_class_character_counts": { |
| "A": 6, |
| "B": 8, |
| "C": 5, |
| "D": 2, |
| "E": 2, |
| "F": 10, |
| "G": 17, |
| "H": 12, |
| "I": 3, |
| "J": 2, |
| "K": 2, |
| "L": 3, |
| "M": 3, |
| "N": 0, |
| "O": 0, |
| "P": 4, |
| "Q": 7, |
| "R": 7, |
| "S": 5, |
| "T": 0, |
| "U": 3, |
| "V": 3, |
| "W": 17, |
| "X": 7, |
| "Y": 1, |
| "Z": 0 |
| } |
| }, |
| "crosswalk_version": "v8.1", |
| "dataset_scope": [ |
| "data/empirical_dataset_v8.jsonl" |
| ], |
| "discrimination_precheck": { |
| "formula_labelled_by_genre": { |
| "amber_oriental": 523, |
| "citrus_cologne": 548, |
| "floral_woody": 483, |
| "fougere": 489, |
| "wildcard": 974 |
| }, |
| "genre_profiles": { |
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| "C", |
| "F", |
| "G", |
| "H", |
| "L", |
| "P", |
| "Q", |
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| "S", |
| "W", |
| "X" |
| ], |
| "citrus_cologne": [ |
| "A", |
| "B", |
| "C", |
| "D", |
| "E", |
| "F", |
| "G", |
| "H", |
| "P", |
| "Q", |
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| "V", |
| "W", |
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| ], |
| "floral_woody": [ |
| "A", |
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| "C", |
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| "G", |
| "H", |
| "P", |
| "Q", |
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| "V", |
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| "X" |
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| "fougere": [ |
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| "C", |
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| "G", |
| "H", |
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| "M", |
| "P", |
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| "X" |
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| "wildcard": [ |
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| "G", |
| "H", |
| "I", |
| "J", |
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| "M", |
| "Q", |
| "R", |
| "S", |
| "V", |
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| "mean_pairwise_jaccard": 0.7177742763772176, |
| "method": "per-genre formula-level set Jaccard over 26-class character labels; class active if present in >=5% of labelled formulas for genre", |
| "pairwise": [ |
| { |
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| "jaccard": 0.6875, |
| "left": "amber_oriental", |
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| "jaccard": 0.7857142857142857, |
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| { |
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| "jaccard": 0.8571428571428571, |
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| { |
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| "jaccard": 0.6470588235294118, |
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| { |
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| "jaccard": 0.8666666666666667, |
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| { |
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| "jaccard": 0.7058823529411765, |
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| { |
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| "jaccard": 0.55, |
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| { |
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| "jaccard": 0.8, |
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| { |
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| { |
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| "jaccard": 0.6666666666666666, |
| "left": "fougere", |
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| }, |
| "effective_n": { |
| "both_axes_materials_excluding_z": 20, |
| "character_head_materials_excluding_z": 89, |
| "substantivity_head_materials": 170 |
| }, |
| "go_no_go_frame": { |
| "amber": "character axis too sparse, substantivity axis strong -> publish/ship substantivity forward result first and grow character coverage separately", |
| "green": "character coverage + per-class counts sufficient -> proceed to Phase 2.5 gate then Phase 3 training", |
| "red": "discrimination probe high -> do not train" |
| }, |
| "label_provenance_counts_in_universe": { |
| "parsed-from-source": 57, |
| "taxonomy-reference": 37 |
| }, |
| "masked_unlabelled_materials_excluding_z": [ |
| "100-51-6", |
| "100-52-7", |
| "100-86-7", |
| "10031-93-5", |
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| "101-41-7", |
| "101-48-4", |
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| "SMILES:CC(=O)C=O", |
| "SMILES:CC(=O)CC(=O)c1ccccc1", |
| "SMILES:CC(=O)CC(C)C", |
| "SMILES:CC(=O)OC(C)(C)C1CCC(C)CC1", |
| "SMILES:CC(=O)OC(C)(C)CCc1ccccc1", |
| "SMILES:CC(=O)OC(C)C", |
| "SMILES:CC(=O)OC(C)CC(C)C", |
| "SMILES:CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl", |
| "SMILES:CC(=O)OC1(C(C)C)C=CC(C)CC1", |
| "SMILES:CC(=O)OC1(C)CCC23CC1C(C)(C)[C@@H]2CC[C@H]3C", |
| "SMILES:CC(=O)OCC(C)C", |
| "SMILES:CC(=O)OCC(COC(C)=O)OC(C)=O", |
| "SMILES:CC(=O)OCC=Cc1ccccc1", |
| "SMILES:CC(=O)OCCOC(C)=O", |
| "SMILES:CC(=O)c1ccc(C)cc1C", |
| "SMILES:CC(=O)c1ccc(Cl)cc1", |
| "SMILES:CC(=O)c1ccc(O)cc1", |
| "SMILES:CC(=O)c1ccc2ccccc2c1", |
| "SMILES:CC(=O)c1cccs1", |
| "SMILES:CC(C)(C)C1CCC(=O)CC1", |
| "SMILES:CC(C)(C)C1CCC(O)CC1", |
| "SMILES:CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1", |
| "SMILES:CC(C)(C)O", |
| "SMILES:CC(C)(C)c1ccc(O)c(O)c1", |
| "SMILES:CC(C)(C)c1ccc(O)cc1", |
| "SMILES:CC(C)(O)CCc1ccccc1", |
| "SMILES:CC(C)(O)Cc1ccccc1", |
| "SMILES:CC(C)(c1ccc(O)cc1)c1ccc(O)cc1", |
| "SMILES:CC(C)=C1CCC(C)C2=C(C1)C(C)CC2", |
| "SMILES:CC(C)=C1CCC(C)CC1=O", |
| "SMILES:CC(C)=CCCC(C)CC=O", |
| "SMILES:CC(C)=CCCC(C)CCOC=O", |
| "SMILES:CC(C)=CCCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3", |
| "SMILES:CC(C)=CCC[C@H](C)CCO", |
| "SMILES:CC(C)C(=O)O", |
| "SMILES:CC(C)C(=O)OCCCc1ccccc1", |
| "SMILES:CC(C)C(=O)OCCc1ccccc1", |
| "SMILES:CC(C)C(=O)OCc1ccccc1", |
| "SMILES:CC(C)C(N)C(=O)O", |
| "SMILES:CC(C)C=O", |
| "SMILES:CC(C)CC(=O)CC(C)C", |
| "SMILES:CC(C)CC(=O)OCc1ccccc1", |
| "SMILES:CC(C)CC(C)O", |
| "SMILES:CC(C)CC(N)C(=O)O", |
| "SMILES:CC(C)CC(O)CC(C)C", |
| "SMILES:CC(C)CCCC(C)CCO", |
| "SMILES:CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", |
| "SMILES:CC(C)CCN", |
| "SMILES:CC(C)CCOC(=O)Cc1ccccc1", |
| "SMILES:CC(C)CCOC(=O)c1ccccc1", |
| "SMILES:CC(C)CCOC(=O)c1ccccc1O", |
| "SMILES:CC(C)CCOC=O", |
| "SMILES:CC(C)CN", |
| "SMILES:CC(C)CO", |
| "SMILES:CC(C)COC(=O)C(C)C", |
| "SMILES:CC(C)COC(=O)c1ccccc1O", |
| "SMILES:CC(C)C[C@H](N)C(=O)O", |
| "SMILES:CC(C)Cc1ccc2ccccc2n1", |
| "SMILES:CC(C)N", |
| "SMILES:CC(C)[C@H](N)C(=O)O", |
| "SMILES:CC(C)c1ccc(C=O)cc1", |
| "SMILES:CC(C)c1ccc(CO)cc1", |
| "SMILES:CC(C)c1ccc(O)cc1", |
| "SMILES:CC(C)c1cccc(C(C)C)c1O", |
| "SMILES:CC(C)c1ccccc1O", |
| "SMILES:CC(C=O)=Cc1ccccc1", |
| "SMILES:CC(C=O)c1ccccc1", |
| "SMILES:CC(CC=O)c1ccc(C(C)(C)C)cc1", |
| "SMILES:CC(CN)O", |
| "SMILES:CC(N)C(=O)O", |
| "SMILES:CC(O)C(=O)O", |
| "SMILES:CC(O)C(C)O", |
| "SMILES:CC(O)CC(C)(C)O", |
| "SMILES:CC(O)CCO", |
| "SMILES:CC(O)CNCC(C)O", |
| "SMILES:CC(O)COCC(C)O", |
| "SMILES:CC(O)c1ccccc1", |
| "SMILES:CC1=C(O)C(=O)CC1", |
| "SMILES:CC1=CC(=O)CC(C)(C)C1", |
| "SMILES:CC1=CC=C(C(C)C)CC1", |
| "SMILES:CC1=CCC2CC1C2(C)C", |
| "SMILES:CC1CCC(C(C)C)C(=O)C1", |
| "SMILES:CC1CCC(C(C)C)C(OC(=O)c2ccccc2O)C1", |
| "SMILES:CC1CCC(C(C)C)CC1", |
| "SMILES:CC1CCCC2(C)CCCCC12O", |
| "SMILES:CC1CCCCN1", |
| "SMILES:CC1CO1", |
| "SMILES:CC1COC(=O)O1", |
| "SMILES:CC1OC1C1CCC2(C)OC2C1", |
| "SMILES:CC=CC=CCO", |
| "SMILES:CC=Cc1ccc(OC(C)=O)c(OC)c1", |
| "SMILES:CC=Cc1ccc(OC)c(OC)c1", |
| "SMILES:CCC(=O)CC", |
| "SMILES:CCC(=O)O", |
| "SMILES:CCC(=O)OCC=Cc1ccccc1", |
| "SMILES:CCC(=O)OCCC(C)C", |
| "SMILES:CCC(C)(C)O", |
| "SMILES:CCC(C)(O)CC", |
| "SMILES:CCC(C)(O)CCCC(C)C", |
| "SMILES:CCC(C)=O", |
| "SMILES:CCC(C)C", |
| "SMILES:CCC(C)C(N)C(=O)O", |
| "SMILES:CCC(C)C=O", |
| "SMILES:CCC(C)CC(=O)O", |
| "SMILES:CCC(C)CN", |
| "SMILES:CCC(C)O", |
| "SMILES:CCC(C)OC(C)=O", |
| "SMILES:CCC(C=O)CC", |
| "SMILES:CCC(CC)C(=O)O", |
| "SMILES:CCC(CC)CO", |
| "SMILES:CCC(O)c1ccccc1", |
| "SMILES:CCC=O", |
| "SMILES:CCCC(=O)O", |
| "SMILES:CCCC(=O)OCC", |
| "SMILES:CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC", |
| "SMILES:CCCC(=O)OCC=Cc1ccccc1", |
| "SMILES:CCCC(=O)OCCC(C)C", |
| "SMILES:CCCC(=O)OCCc1ccccc1", |
| "SMILES:CCCC(=O)OCc1ccccc1", |
| "SMILES:CCCC(C)=O", |
| "SMILES:CCCC(O)C(CC)CO", |
| "SMILES:CCCC1CCC(=O)O1", |
| "SMILES:CCCCC(=O)CC", |
| "SMILES:CCCCC(=O)O", |
| "SMILES:CCCCC(CC)CO", |
| "SMILES:CCCCC(CC)COC(C)=O", |
| "SMILES:CCCCC1CCC(=O)O1", |
| "SMILES:CCCCCC#CC(=O)OC", |
| "SMILES:CCCCCC(=O)OC", |
| "SMILES:CCCCCC(=O)OCC(C)C", |
| "SMILES:CCCCCC(C)=O", |
| "SMILES:CCCCCC1CCC(=O)O1", |
| "SMILES:CCCCCCC#CC(=O)OC", |
| "SMILES:CCCCCCC(=O)O", |
| "SMILES:CCCCCCC(=O)OC", |
| "SMILES:CCCCCCC(=O)OCC", |
| "SMILES:CCCCCCC(C)=O", |
| "SMILES:CCCCCCC(C=O)=Cc1ccccc1", |
| "SMILES:CCCCCCC=CC(=O)OC", |
| "SMILES:CCCCCCCC(=O)O", |
| "SMILES:CCCCCCCC(=O)OC", |
| "SMILES:CCCCCCCC(=O)OCC", |
| "SMILES:CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1", |
| "SMILES:CCCCCCCCC(=O)O", |
| "SMILES:CCCCCCCCCC(=O)O", |
| "SMILES:CCCCCCCCCC(=O)OC", |
| "SMILES:CCCCCCCCCC(=O)OCC", |
| "SMILES:CCCCCCCCCC(C)=O", |
| "SMILES:CCCCCCCCCCC(=O)O", |
| "SMILES:CCCCCCCCCCCC(=O)N(C)CC(=O)O", |
| "SMILES:CCCCCCCCCCCC(=O)O", |
| "SMILES:CCCCCCCCCCCC(=O)OC", |
| "SMILES:CCCCCCCCCCCC(=O)OCC", |
| "SMILES:CCCCCCCCCCCCCC(=O)OC(C)C", |
| "SMILES:CCCCCCCCCCCCCC(=O)OCCCC", |
| "SMILES:CCCCCCCCCCCCCCCC(=O)O", |
| "SMILES:CCCCCCCCCCCCCCCCCC(=O)O", |
| "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCC", |
| "SMILES:CCCCCCCCCCCCCCCCCC(=O)OCCOCCO", |
| "SMILES:CCCCCCCCCCCCCCCCO", |
| "SMILES:CCCCCCCCCCO", |
| "SMILES:CCCCCCCCCCOC(C)=O", |
| "SMILES:CCCCCCCCO", |
| "SMILES:CCCCCCCCOC(C)=O", |
| "SMILES:CCCCCCCCOC=O", |
| "SMILES:CCCCCCCCS", |
| "SMILES:CCCCCCCOC(C)=O", |
| "SMILES:CCCCCCCOC=O", |
| "SMILES:CCCCCCN", |
| "SMILES:CCCCCCO", |
| "SMILES:CCCCCCS", |
| "SMILES:CCCCCN", |
| "SMILES:CCCCCO", |
| "SMILES:CCCCCS", |
| "SMILES:CCCCN", |
| "SMILES:CCCCO", |
| "SMILES:CCCCOC(=O)C(C)C", |
| "SMILES:CCCCOC(=O)CC(C)C", |
| "SMILES:CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC", |
| "SMILES:CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC", |
| "SMILES:CCCCOC(=O)CCC", |
| "SMILES:CCCCOC(=O)CCCCCCCCC(=O)OCCCC", |
| "SMILES:CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC", |
| "SMILES:CCCCOC(=O)c1ccc(O)cc1", |
| "SMILES:CCCCOC(=O)c1ccccc1C(=O)OCCCC", |
| "SMILES:CCCCS", |
| "SMILES:CCCN", |
| "SMILES:CCCN(CCC)CCC", |
| "SMILES:CCCO", |
| "SMILES:CCCOC(=O)CC", |
| "SMILES:CCCOC(=O)CCC", |
| "SMILES:CCCOC(=O)CCCCC(=O)OCCC", |
| "SMILES:CCCOC(=O)c1cc(O)c(O)c(O)c1", |
| "SMILES:CCCOC(=O)c1ccc(O)cc1", |
| "SMILES:CCCOC(C)=O", |
| "SMILES:CCCOC=O", |
| "SMILES:CCCS", |
| "SMILES:CCCSCCC", |
| "SMILES:CCCc1ccc(OC)cc1", |
| "SMILES:CCNCC", |
| "SMILES:CCOC(=O)C(C)C", |
| "SMILES:CCOC(=O)C(C)O", |
| "SMILES:CCOC(=O)C1OC1(C)c1ccccc1", |
| "SMILES:CCOC(=O)C=Cc1ccccc1", |
| "SMILES:CCOC(=O)CC", |
| "SMILES:CCOC(=O)CC(=O)OCC", |
| "SMILES:CCOC(=O)CC(=O)c1ccccc1", |
| "SMILES:CCOC(=O)CC(C)C", |
| "SMILES:CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC", |
| "SMILES:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", |
| "SMILES:CCOC(=O)CCCCCCCCC(=O)OCC", |
| "SMILES:CCOC(=O)c1ccccc1", |
| "SMILES:CCOC(=O)c1ccccc1N", |
| "SMILES:CCOC(C)OCC", |
| "SMILES:CCOC=O", |
| "SMILES:CCOCC", |
| "SMILES:CCOCCOCCO", |
| "SMILES:CCOc1ccc2ccccc2c1", |
| "SMILES:CCS", |
| "SMILES:CCSSCC", |
| "SMILES:CC[C@H](C)[C@H](N)C(=O)O", |
| "SMILES:CCc1ccc(C)nc1", |
| "SMILES:CCc1ccccn1", |
| "SMILES:CN(C)C", |
| "SMILES:CNCC(=O)O", |
| "SMILES:CNc1ccccc1C(=O)OC", |
| "SMILES:COC(=O)C=Cc1ccccc1", |
| "SMILES:COC(=O)CC(=O)OC", |
| "SMILES:COC(=O)CC(C)=O", |
| "SMILES:COC(=O)CCC(=O)OC", |
| "SMILES:COC(=O)CCc1ccccc1", |
| "SMILES:COC(=O)Cc1ccccc1", |
| "SMILES:COC(=O)c1ccc(C)cc1", |
| "SMILES:COC(=O)c1ccc(O)cc1", |
| "SMILES:COC(=O)c1ccccc1O", |
| "SMILES:COC(=O)c1cccnc1", |
| "SMILES:COC(C)=O", |
| "SMILES:COC=O", |
| "SMILES:COCOC", |
| "SMILES:COc1cc(C)ccc1O", |
| "SMILES:COc1ccc(C(=O)O)cc1", |
| "SMILES:COc1ccc(C(C)=O)cc1", |
| "SMILES:COc1ccc(C)cc1", |
| "SMILES:COc1ccc(CO)cc1", |
| "SMILES:COc1ccc(COC(=O)Cc2ccccc2)cc1", |
| "SMILES:COc1ccc(COC(C)=O)cc1", |
| "SMILES:COc1ccc2ccccc2c1", |
| "SMILES:COc1cccc(C)c1", |
| "SMILES:COc1cccc(OC)c1O", |
| "SMILES:COc1ccccc1", |
| "SMILES:COc1ccccc1-c1ccccc1", |
| "SMILES:COc1ccccc1OC", |
| "SMILES:CS(C)=O", |
| "SMILES:CSC", |
| "SMILES:CSCCC(=O)O", |
| "SMILES:CSCCC(N)C(=O)O", |
| "SMILES:CSc1ccccc1", |
| "SMILES:C[C@@H](O)[C@H](N)C(=O)O", |
| "SMILES:Cc1ccc(C(C)(C)C)c(O)c1", |
| "SMILES:Cc1ccc(C(C)C)c(O)c1", |
| "SMILES:Cc1ccc(C(C)C)cc1", |
| "SMILES:Cc1ccc(C)c(O)c1", |
| "SMILES:Cc1ccc(C=O)cc1", |
| "SMILES:Cc1ccc(O)c(C)c1", |
| "SMILES:Cc1ccc(O)cc1C", |
| "SMILES:Cc1ccc(OC(=O)C(C)C)cc1", |
| "SMILES:Cc1ccc2ccccc2c1", |
| "SMILES:Cc1ccc2ncccc2c1", |
| "SMILES:Cc1cccc(C)c1", |
| "SMILES:Cc1cccc(C)n1", |
| "SMILES:Cc1cccc(O)c1", |
| "SMILES:Cc1cccc2ccccc12", |
| "SMILES:Cc1ccccc1", |
| "SMILES:Cc1ccccc1C", |
| "SMILES:Cc1ccccc1O", |
| "SMILES:Cc1ccccn1", |
| "SMILES:Cc1ccnc(C)c1", |
| "SMILES:Cc1cncc(C)n1", |
| "SMILES:Cc1cnccn1", |
| "SMILES:Cn1cccc1", |
| "SMILES:NC(=O)CC[C@H](N)C(=O)O", |
| "SMILES:NC(=O)C[C@H](N)C(=O)O", |
| "SMILES:NC(CC(=O)O)C(=O)O", |
| "SMILES:NC(Cc1ccccc1)C(=O)O", |
| "SMILES:NCC(=O)O", |
| "SMILES:NCCCCC(N)C(=O)O", |
| "SMILES:NCCCCN", |
| "SMILES:NCCCC[C@H](N)C(=O)O", |
| "SMILES:NCCc1ccc(O)cc1", |
| "SMILES:NCCc1ccccc1", |
| "SMILES:N[C@@H](CC(=O)O)C(=O)O", |
| "SMILES:N[C@@H](CS)C(=O)O", |
| "SMILES:N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O", |
| "SMILES:N[C@@H](Cc1ccc(O)cc1)C(=O)O", |
| "SMILES:N[C@@H](Cc1ccccc1)C(=O)O", |
| "SMILES:O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O", |
| "SMILES:O=C(CO)CO", |
| "SMILES:O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO", |
| "SMILES:O=C(Cc1ccccc1)Cc1ccccc1", |
| "SMILES:O=C(Cc1ccccc1)OCCc1ccccc1", |
| "SMILES:O=C(O)C(=O)CO", |
| "SMILES:O=C(O)C(=O)Cc1ccccc1", |
| "SMILES:O=C(O)C(=O)O", |
| "SMILES:O=C(O)C(O)C(O)C(=O)O", |
| "SMILES:O=C(O)C1CCCCC1", |
| "SMILES:O=C(O)C=C(CC(=O)O)C(=O)O", |
| "SMILES:O=C(O)C=CC(=O)O", |
| "SMILES:O=C(O)CC(O)(CC(=O)O)C(=O)O", |
| "SMILES:O=C(O)CC(O)C(=O)O", |
| "SMILES:O=C(O)CCC(=O)O", |
| "SMILES:O=C(O)CCCC(=O)O", |
| "SMILES:O=C(O)CO", |
| "SMILES:O=C(O)c1ccc(O)cc1O", |
| "SMILES:O=C(O)c1ccccc1O", |
| "SMILES:O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1", |
| "SMILES:O=C(OCCc1ccccc1)c1ccccc1", |
| "SMILES:O=C(OOC(=O)c1ccccc1)c1ccccc1", |
| "SMILES:O=C(Oc1ccccc1)c1ccccc1", |
| "SMILES:O=C1CCCCC1C1CCCCC1", |
| "SMILES:O=C1CCCCCCCCCCCCCCCO1", |
| "SMILES:O=C1CCCCCN1", |
| "SMILES:O=C1CCCO1", |
| "SMILES:O=C1OCc2ccccc21", |
| "SMILES:O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", |
| "SMILES:O=CC=O", |
| "SMILES:O=CCCCC=O", |
| "SMILES:O=CCCc1ccccc1", |
| "SMILES:O=CCc1ccccc1", |
| "SMILES:O=COCC=Cc1ccccc1", |
| "SMILES:O=COCCc1ccccc1", |
| "SMILES:O=COCc1ccccc1", |
| "SMILES:O=Cc1ccccc1O", |
| "SMILES:O=Cc1cccs1", |
| "SMILES:OC(c1ccccc1)c1ccccc1", |
| "SMILES:OCC(O)CO", |
| "SMILES:OCC1CCCO1", |
| "SMILES:OCCNCCO", |
| "SMILES:OCCOCCO", |
| "SMILES:OC[C@@H](O)C(O)[C@@H](O)CO", |
| "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", |
| "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO", |
| "SMILES:O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O", |
| "SMILES:Oc1ccccc1", |
| "SMILES:SCCCS", |
| "SMILES:SCc1ccccc1", |
| "SMILES:c1ccc(-c2ccccc2)cc1", |
| "SMILES:c1ccc(CC2OCCO2)cc1", |
| "SMILES:c1ccc(COCc2ccccc2)cc1", |
| "SMILES:c1ccc(Cc2ccccc2)cc1", |
| "SMILES:c1ccc2ccccc2c1", |
| "SMILES:c1ccc2ncccc2c1", |
| "SMILES:c1ccncc1", |
| "SMILES:c1ccsc1" |
| ], |
| "material_universe": { |
| "definition": "unique CAS from empirical_dataset_v8 formula components plus model-ready Poucher substantivity targets plus resolved taxonomy anchors; solvent/carrier class reported separately", |
| "formula_visible_unique_materials": 629, |
| "model_ready_poucher_substantivity_targets": 170, |
| "unique_materials": 746 |
| }, |
| "per_class_counts_ge10": { |
| "F": 10, |
| "G": 17, |
| "H": 12, |
| "W": 17 |
| }, |
| "per_class_counts_ge5": { |
| "A": 6, |
| "B": 8, |
| "C": 5, |
| "F": 10, |
| "G": 17, |
| "H": 12, |
| "Q": 7, |
| "R": 7, |
| "S": 5, |
| "W": 17, |
| "X": 7 |
| }, |
| "per_class_sparsity_lt5_examples": { |
| "D": 2, |
| "E": 2, |
| "I": 3, |
| "J": 2, |
| "K": 2, |
| "L": 3, |
| "M": 3, |
| "N": 0, |
| "O": 0, |
| "P": 4, |
| "T": 0, |
| "U": 3, |
| "V": 3, |
| "Y": 1 |
| }, |
| "pimt_version": "v8", |
| "source_coverage_artifact": "artifacts/odour_character_source_coverage_v8_1.json", |
| "stop": "STOP_AFTER_CENSUS_NO_DATASET_ASSEMBLY_NO_TRAINING_NO_HF_UPLOAD" |
| } |
|
|
