Datasets:
Download data/raman/correct.jsonl from Joshua1998/MolP2SBench: direct link, hf CLI and curl.
- Browser
- Download file 185 kB
-
https://huggingface.co/datasets/Joshua1998/MolP2SBench/resolve/main/data/raman/correct.jsonl
- Command line
-
hf download hf://datasets/Joshua1998/MolP2SBench/data/raman/correct.jsonl
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curl -L -o correct.jsonl https://huggingface.co/datasets/Joshua1998/MolP2SBench/resolve/main/data/raman/correct.jsonl
185 kB
| {"record_id": "MCB_QM9_A3_BFC8332E939DA9F3", "masked_smiles": "[*:1]C(=O)C1COC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 667.0, "relative_intensity": 0.03130964461338891}, {"wavenumber_cm-1": 808.0, "relative_intensity": 0.041036111546776714}, {"wavenumber_cm-1": 982.0, "relative_intensity": 0.04052099879949072}, {"wavenumber_cm-1": 1139.0, "relative_intensity": 0.047752374457845734}, {"wavenumber_cm-1": 1417.0, "relative_intensity": 0.05687322139606045}, {"wavenumber_cm-1": 1486.0, "relative_intensity": 0.08665411069639492}, {"wavenumber_cm-1": 1722.0, "relative_intensity": 0.053889149349309315}, {"wavenumber_cm-1": 2913.0, "relative_intensity": 0.667940722175636}, {"wavenumber_cm-1": 2925.0, "relative_intensity": 0.9369100217523391}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2956.0, "relative_intensity": 0.634933334841793}, {"wavenumber_cm-1": 2971.0, "relative_intensity": 0.885986789287566}, {"wavenumber_cm-1": 2997.0, "relative_intensity": 0.3744318524939439}, {"wavenumber_cm-1": 3034.0, "relative_intensity": 0.42219029506400507}]}}, "candidate_completed_smiles": ["CC(=O)C1COC1", "O=CC(=O)C1COC1", "NC(=O)C1COC1", "CC(=O)C(=O)C1COC1"]} | |
| {"record_id": "MCB_QM9_A3_93D3F171694A478A", "masked_smiles": "[*:1]C(=O)N1CCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 904.0, "relative_intensity": 0.05449570157263748}, {"wavenumber_cm-1": 937.0, "relative_intensity": 0.10006647181317643}, {"wavenumber_cm-1": 1166.0, "relative_intensity": 0.07331508101050306}, {"wavenumber_cm-1": 1446.0, "relative_intensity": 0.05401028525004906}, {"wavenumber_cm-1": 1487.0, "relative_intensity": 0.0571850869670563}, {"wavenumber_cm-1": 1689.0, "relative_intensity": 0.05951237746273809}, {"wavenumber_cm-1": 2915.0, "relative_intensity": 0.6011565308202832}, {"wavenumber_cm-1": 2942.0, "relative_intensity": 0.8483516144839381}, {"wavenumber_cm-1": 2954.0, "relative_intensity": 0.5724398043593164}, {"wavenumber_cm-1": 2980.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3029.0, "relative_intensity": 0.40958895942261087}, {"wavenumber_cm-1": 3448.0, "relative_intensity": 0.6721165070600637}, {"wavenumber_cm-1": 3559.0, "relative_intensity": 0.29774067651697234}]}}, "candidate_completed_smiles": ["CC(=O)C(=O)N1CCC1", "NC(=O)N1CCC1", "COC(=O)N1CCC1", "N#CC(=O)N1CCC1"]} | |
| {"record_id": "MCB_QM9_A3_9BB875535FD8F9F9", "masked_smiles": "[*:1]C(=O)OC(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1439.0, "relative_intensity": 0.060980645504414635}, {"wavenumber_cm-1": 2934.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2968.0, "relative_intensity": 0.3078902631339886}, {"wavenumber_cm-1": 3002.0, "relative_intensity": 0.5256812584689676}, {"wavenumber_cm-1": 3483.0, "relative_intensity": 0.3994870246042254}, {"wavenumber_cm-1": 3609.0, "relative_intensity": 0.17296625334527338}]}}, "candidate_completed_smiles": ["CC(C)OC(N)=O", "CC(=O)C(=O)OC(C)C", "CC(C)OC(=O)C#N"]} | |
| {"record_id": "MCB_QM9_A3_7CD2F406E74AFA61", "masked_smiles": "[*:1]CC(C=O)C=O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 614.0, "relative_intensity": 0.031199209245357695}, {"wavenumber_cm-1": 799.0, "relative_intensity": 0.044739571657183584}, {"wavenumber_cm-1": 1268.0, "relative_intensity": 0.034983373652363925}, {"wavenumber_cm-1": 1363.0, "relative_intensity": 0.038240976343437656}, {"wavenumber_cm-1": 1419.0, "relative_intensity": 0.07422158004090328}, {"wavenumber_cm-1": 1718.0, "relative_intensity": 0.06568541475569944}, {"wavenumber_cm-1": 1752.0, "relative_intensity": 0.08283924325260958}, {"wavenumber_cm-1": 2811.0, "relative_intensity": 0.6163630995486691}, {"wavenumber_cm-1": 2846.0, "relative_intensity": 0.6714115563937506}, {"wavenumber_cm-1": 2915.0, "relative_intensity": 0.7046699671069507}, {"wavenumber_cm-1": 2930.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2968.0, "relative_intensity": 0.31648290830155695}, {"wavenumber_cm-1": 2983.0, "relative_intensity": 0.39168687066063534}, {"wavenumber_cm-1": 3036.0, "relative_intensity": 0.4036872550331018}]}}, "candidate_completed_smiles": ["O=CC(C=O)CO", "NC(=O)CC(C=O)C=O", "O=CCC(C=O)C=O", "CC(=O)CC(C=O)C=O"]} | |
| {"record_id": "MCB_QM9_A3_DF6B46BD1891D2D1", "masked_smiles": "[*:1]C(C)(C)OC=O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1438.0, "relative_intensity": 0.06740079280729469}, {"wavenumber_cm-1": 1753.0, "relative_intensity": 0.037094592024249}, {"wavenumber_cm-1": 2884.0, "relative_intensity": 0.08922324360619652}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3011.0, "relative_intensity": 0.5772922652846483}]}}, "candidate_completed_smiles": ["CC(C)(OC=O)C(N)=O", "CC(C)(C)OC=O", "CC(C)(C=O)OC=O", "CC(=O)C(C)(C)OC=O"]} | |
| {"record_id": "MCB_QM9_A3_A87FD55731782952", "masked_smiles": "[*:1]NC(C)(C)C#N", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 658.0, "relative_intensity": 0.046523511077572646}, {"wavenumber_cm-1": 927.0, "relative_intensity": 0.03293300052517402}, {"wavenumber_cm-1": 1433.0, "relative_intensity": 0.08513068952765891}, {"wavenumber_cm-1": 2274.0, "relative_intensity": 0.45319650795881133}, {"wavenumber_cm-1": 2866.0, "relative_intensity": 0.5624177183852304}, {"wavenumber_cm-1": 2937.0, "relative_intensity": 0.7002442861791434}, {"wavenumber_cm-1": 2946.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2968.0, "relative_intensity": 0.6900658322610271}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 0.7320285810223347}, {"wavenumber_cm-1": 3014.0, "relative_intensity": 0.7306792591610981}, {"wavenumber_cm-1": 3405.0, "relative_intensity": 0.390196304181348}]}}, "candidate_completed_smiles": ["CC(C)(C#N)NC(N)=O", "CC(=O)NC(C)(C)C#N", "CNC(C)(C)C#N", "CC(C)(C#N)NC=O"]} | |
| {"record_id": "MCB_QM9_A3_7AFAE7450D2BA2F9", "masked_smiles": "[*:1]CC(CO)CO", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 822.0, "relative_intensity": 0.03253610369601389}, {"wavenumber_cm-1": 954.0, "relative_intensity": 0.038694923387498026}, {"wavenumber_cm-1": 1375.0, "relative_intensity": 0.06370999161149078}, {"wavenumber_cm-1": 1464.0, "relative_intensity": 0.040896900491010954}, {"wavenumber_cm-1": 1736.0, "relative_intensity": 0.036861622888380255}, {"wavenumber_cm-1": 2790.0, "relative_intensity": 0.8653083693686018}, {"wavenumber_cm-1": 2863.0, "relative_intensity": 0.4771239144613265}, {"wavenumber_cm-1": 2894.0, "relative_intensity": 0.7477574951409404}, {"wavenumber_cm-1": 2923.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2965.0, "relative_intensity": 0.2564125279261592}, {"wavenumber_cm-1": 3650.0, "relative_intensity": 0.2019909051396885}, {"wavenumber_cm-1": 3690.0, "relative_intensity": 0.6835156942303064}]}}, "candidate_completed_smiles": ["CC(=O)CC(CO)CO", "CCC(CO)CO", "O=CCC(CO)CO", "NC(=O)CC(CO)CO"]} | |
| {"record_id": "MCB_QM9_A3_AE2202D59DBD5246", "masked_smiles": "[*:1]N(C=O)C=O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 525.0, "relative_intensity": 0.05852200747496867}, {"wavenumber_cm-1": 835.0, "relative_intensity": 0.05342872079674102}, {"wavenumber_cm-1": 1027.0, "relative_intensity": 0.03112840047806728}, {"wavenumber_cm-1": 1406.0, "relative_intensity": 0.0561900887162366}, {"wavenumber_cm-1": 1445.0, "relative_intensity": 0.06216692665900168}, {"wavenumber_cm-1": 1762.0, "relative_intensity": 0.31418349477400803}, {"wavenumber_cm-1": 2889.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2959.0, "relative_intensity": 0.7700625849496865}, {"wavenumber_cm-1": 3020.0, "relative_intensity": 0.3324995477225702}, {"wavenumber_cm-1": 3064.0, "relative_intensity": 0.19098482350928417}]}}, "candidate_completed_smiles": ["O=CN(C=O)C=O", "NC(=O)N(C=O)C=O", "CC(=O)N(C=O)C=O", "CN(C=O)C=O"]} | |
| {"record_id": "MCB_QM9_A3_667FB15D4ABC2DAA", "masked_smiles": "[*:1]C1(C#C)CCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 668.0, "relative_intensity": 0.03648897692957382}, {"wavenumber_cm-1": 908.0, "relative_intensity": 0.057852191260698904}, {"wavenumber_cm-1": 933.0, "relative_intensity": 0.054373116697194114}, {"wavenumber_cm-1": 1069.0, "relative_intensity": 0.13144347872238463}, {"wavenumber_cm-1": 1440.0, "relative_intensity": 0.06725282139958318}, {"wavenumber_cm-1": 2150.0, "relative_intensity": 0.9490696910027663}, {"wavenumber_cm-1": 2271.0, "relative_intensity": 0.40134687110939393}, {"wavenumber_cm-1": 2977.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3010.0, "relative_intensity": 0.36537371333292934}, {"wavenumber_cm-1": 3033.0, "relative_intensity": 0.437861883331162}, {"wavenumber_cm-1": 3354.0, "relative_intensity": 0.11692769116281042}]}}, "candidate_completed_smiles": ["C#CC1(C(C)=O)CCC1", "C#CC1(C#N)CCC1", "C#CC1(C(N)=O)CCC1", "C#CC1(O)CCC1"]} | |
| {"record_id": "MCB_QM9_A3_B2D636889CB3A680", "masked_smiles": "[*:1]CC1CCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 936.0, "relative_intensity": 0.08195988068041218}, {"wavenumber_cm-1": 1338.0, "relative_intensity": 0.03453705561073661}, {"wavenumber_cm-1": 1440.0, "relative_intensity": 0.06384126344743501}, {"wavenumber_cm-1": 2277.0, "relative_intensity": 0.380551451750723}, {"wavenumber_cm-1": 2927.0, "relative_intensity": 0.6195759238631353}, {"wavenumber_cm-1": 2940.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2952.0, "relative_intensity": 0.953005593815779}, {"wavenumber_cm-1": 2988.0, "relative_intensity": 0.5808159408700067}, {"wavenumber_cm-1": 3008.0, "relative_intensity": 0.33369351208068687}]}}, "candidate_completed_smiles": ["OCC1CCC1", "N#CCC1CCC1", "NC(=O)CC1CCC1", "CC(=O)CC1CCC1"]} | |
| {"record_id": "MCB_QM9_A3_92176A1FD6CFADCB", "masked_smiles": "[*:1]CC(=O)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1440.0, "relative_intensity": 0.05455003897301871}, {"wavenumber_cm-1": 1710.0, "relative_intensity": 0.031141077535207163}, {"wavenumber_cm-1": 2875.0, "relative_intensity": 0.4188556600791631}, {"wavenumber_cm-1": 2889.0, "relative_intensity": 0.2658417820333918}, {"wavenumber_cm-1": 2931.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2990.0, "relative_intensity": 0.46609304698627624}, {"wavenumber_cm-1": 3007.0, "relative_intensity": 0.2937816039779059}, {"wavenumber_cm-1": 3542.0, "relative_intensity": 0.16847377514615253}]}}, "candidate_completed_smiles": ["CC(=O)CC(=O)C(C)C", "CC(C)C(=O)CC(N)=O", "CC(C)C(=O)CC#N", "CC(C)C(=O)CO"]} | |
| {"record_id": "MCB_QM9_A3_7B035A714C8D2D48", "masked_smiles": "[*:1]C[C@H](C)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1447.0, "relative_intensity": 0.06216513699979816}, {"wavenumber_cm-1": 2875.0, "relative_intensity": 0.2957285453449411}, {"wavenumber_cm-1": 2923.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2980.0, "relative_intensity": 0.6954177016715288}, {"wavenumber_cm-1": 2993.0, "relative_intensity": 0.34727260019901107}, {"wavenumber_cm-1": 3007.0, "relative_intensity": 0.26025943248094535}, {"wavenumber_cm-1": 3460.0, "relative_intensity": 0.4632841167538133}, {"wavenumber_cm-1": 3592.0, "relative_intensity": 0.16437127881344757}]}}, "candidate_completed_smiles": ["CC(C)[C@@H](C)CO", "CC(C)[C@@H](C)CC(N)=O", "CC(=O)C[C@H](C)C(C)C", "CC(C)[C@@H](C)CC#N"]} | |
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| {"record_id": "MCB_QM9_A3_6CCE6F1CFF686EC3", "masked_smiles": "[*:1]C1(OCC)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 877.0, "relative_intensity": 0.05234890143151857}, {"wavenumber_cm-1": 1251.0, "relative_intensity": 0.16641898730881086}, {"wavenumber_cm-1": 1452.0, "relative_intensity": 0.08085771113046156}, {"wavenumber_cm-1": 2264.0, "relative_intensity": 0.6121570050617676}, {"wavenumber_cm-1": 2897.0, "relative_intensity": 0.43184339366885083}, {"wavenumber_cm-1": 2936.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3001.0, "relative_intensity": 0.4798215985435004}, {"wavenumber_cm-1": 3035.0, "relative_intensity": 0.9719926767102947}, {"wavenumber_cm-1": 3115.0, "relative_intensity": 0.40107197097705194}, {"wavenumber_cm-1": 3127.0, "relative_intensity": 0.26868095459071484}]}}, "candidate_completed_smiles": ["CCOC1(C#N)CC1", "CCOC1(C(C)=O)CC1", "CCOC1(C(N)=O)CC1", "CCOC1(C)CC1"]} | |
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