Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 220 items • Updated
Datasets:
PSMILES stringlengths 7 318 | meta.polymer stringclasses 200
values | PSMILES_not_canonicalize stringlengths 4 314 | labels.Exp_Tg(K) stringlengths 5 7 | meta.source stringclasses 6
values | meta.tg_range stringlengths 3 13 | meta.tg_values stringclasses 280
values | meta.num_of_points stringclasses 8
values | meta.std stringclasses 206
values | meta.reliability stringclasses 4
values | sidechainlevel.features.num_atoms_sidechainfeaturizer_sum stringclasses 79
values | sidechainlevel.features.num_atoms_sidechainfeaturizer_mean stringclasses 134
values | sidechainlevel.features.num_atoms_sidechainfeaturizer_max stringclasses 66
values | sidechainlevel.features.num_atoms_sidechainfeaturizer_min stringclasses 64
values | sidechainlevel.features.numsidechainfeaturizer stringclasses 9
values | sidechainlevel.features.sidechainlength_to_star_attachment_distance_ratio_mean stringclasses 806
values | sidechainlevel.features.sidechainlength_to_star_attachment_distance_ratio_min stringclasses 242
values | sidechainlevel.features.sidechainlength_to_star_attachment_distance_ratio_max stringclasses 237
values | sidechainlevel.features.sidechainlength_to_star_attachment_distance_ratio_sum stringclasses 777
values | sidechainlevel.features.star_to_sidechain_min_distance_mean stringclasses 113
values | sidechainlevel.features.star_to_sidechain_min_distance_min stringclasses 25
values | sidechainlevel.features.star_to_sidechain_min_distance_max stringclasses 27
values | sidechainlevel.features.star_to_sidechain_min_distance_sum stringclasses 61
values | sidechainlevel.features.num_diverse_sidechains stringclasses 4
values | sidechainlevel.features.balaban_j_index_sidechainfeaturizer_sum stringlengths 3 18 | sidechainlevel.features.num_hbond_donors_sidechainfeaturizer_sum stringclasses 8
values | sidechainlevel.features.num_hbond_acceptors_sidechainfeaturizer_sum stringclasses 21
values | sidechainlevel.features.num_rotatable_bonds_sidechainfeaturizer_sum stringclasses 45
values | sidechainlevel.features.num_rings_sidechainfeaturizer_sum stringclasses 11
values | sidechainlevel.features.num_non_aromatic_rings_sidechainfeaturizer_sum stringclasses 7
values | sidechainlevel.features.num_aromatic_rings_sidechainfeaturizer_sum stringclasses 11
values | sidechainlevel.features.topological_surface_area_sidechainfeaturizer_sum stringclasses 365
values | sidechainlevel.features.fraction_bicyclic_rings_sidechainfeaturizer_sum stringclasses 14
values | sidechainlevel.features.num_aliphatic_heterocycles_sidechainfeaturizer_sum stringclasses 6
values | sidechainlevel.features.slogp_vsa1_sidechainfeaturizer_sum stringclasses 55
values | sidechainlevel.features.molecular_weight_sidechainfeaturizer_sum stringlengths 3 18 | sidechainlevel.features.sp3_carbon_count_sidechainfeaturizer_sum stringclasses 56
values | sidechainlevel.features.sp2_carbon_count_sidechainfeaturizer_sum stringclasses 52
values | sidechainlevel.features.max_estate_index_sidechainfeaturizer_sum stringlengths 3 18 | sidechainlevel.features.smr_vsa5_sidechainfeaturizer_sum stringclasses 531
values | sidechainlevel.features.fp_density_morgan1_sidechainfeaturizer_sum stringclasses 603
values | sidechainlevel.features.total_halogens_sidechainfeaturizer_sum stringclasses 24
values | sidechainlevel.features.fluorine_count_sidechainfeaturizer_sum stringclasses 24
values | sidechainlevel.features.chlorine_count_sidechainfeaturizer_sum stringclasses 6
values | sidechainlevel.features.bromine_count_sidechainfeaturizer_sum stringclasses 6
values | sidechainlevel.features.single_bonds_sidechainfeaturizer_sum stringclasses 58
values | sidechainlevel.features.double_bonds_sidechainfeaturizer_sum stringclasses 12
values | sidechainlevel.features.triple_bonds_sidechainfeaturizer_sum stringclasses 7
values | sidechainlevel.features.bridging_rings_count_sidechainfeaturizer_sum stringclasses 7
values | sidechainlevel.features.max_ring_size_sidechainfeaturizer_sum stringclasses 20
values | sidechainlevel.features.heteroatom_density_sidechainfeaturizer_sum stringclasses 379
values | sidechainlevel.features.heteroatom_count_sidechainfeaturizer_sum stringclasses 33
values | backbonelevel.features.num_atoms_sum_backbonefeaturizer stringclasses 93
values | backbonelevel.features.numbackbonefeaturizer stringclasses 1
value | backbonelevel.features.balaban_j_index_sum_backbonefeaturizer stringlengths 15 18 | backbonelevel.features.num_hbond_donors_sum_backbonefeaturizer stringclasses 7
values | backbonelevel.features.num_hbond_acceptors_sum_backbonefeaturizer stringclasses 17
values | backbonelevel.features.num_rotatable_bonds_sum_backbonefeaturizer stringclasses 37
values | backbonelevel.features.num_rings_sum_backbonefeaturizer stringclasses 16
values | backbonelevel.features.num_non_aromatic_rings_sum_backbonefeaturizer stringclasses 7
values | backbonelevel.features.num_aromatic_rings_sum_backbonefeaturizer stringclasses 14
values | backbonelevel.features.topological_surface_area_sum_backbonefeaturizer stringclasses 661
values | backbonelevel.features.fraction_bicyclic_rings_sum_backbonefeaturizer stringclasses 32
values | backbonelevel.features.num_aliphatic_heterocycles_sum_backbonefeaturizer stringclasses 7
values | backbonelevel.features.slogp_vsa1_sum_backbonefeaturizer stringclasses 367
values | backbonelevel.features.molecular_weight_sum_backbonefeaturizer stringlengths 10 18 | backbonelevel.features.sp3_carbon_count_sum_backbonefeaturizer stringclasses 37
values | backbonelevel.features.sp2_carbon_count_sum_backbonefeaturizer stringclasses 87
values | backbonelevel.features.max_estate_index_sum_backbonefeaturizer stringlengths 4 18 | backbonelevel.features.smr_vsa5_sum_backbonefeaturizer stringclasses 671
values | backbonelevel.features.fp_density_morgan1_sum_backbonefeaturizer stringclasses 713
values | backbonelevel.features.total_halogens_sum_backbonefeaturizer stringclasses 16
values | backbonelevel.features.fluorine_count_sum_backbonefeaturizer stringclasses 17
values | backbonelevel.features.chlorine_count_sum_backbonefeaturizer stringclasses 7
values | backbonelevel.features.bromine_count_sum_backbonefeaturizer stringclasses 4
values | backbonelevel.features.single_bonds_sum_backbonefeaturizer stringclasses 50
values | backbonelevel.features.double_bonds_sum_backbonefeaturizer stringclasses 13
values | backbonelevel.features.triple_bonds_sum_backbonefeaturizer stringclasses 7
values | backbonelevel.features.bridging_rings_count_sum_backbonefeaturizer stringclasses 8
values | backbonelevel.features.max_ring_size_sum_backbonefeaturizer stringclasses 6
values | backbonelevel.features.heteroatom_density_sum_backbonefeaturizer stringclasses 436
values | backbonelevel.features.heteroatom_count_sum_backbonefeaturizer stringclasses 28
values | fullpolymerlevel.features.balaban_j_index_sum_fullpolymerfeaturizer stringlengths 15 18 | fullpolymerlevel.features.num_hbond_donors_sum_fullpolymerfeaturizer stringclasses 8
values | fullpolymerlevel.features.num_hbond_acceptors_sum_fullpolymerfeaturizer stringclasses 26
values | fullpolymerlevel.features.num_rotatable_bonds_sum_fullpolymerfeaturizer stringclasses 54
values | fullpolymerlevel.features.num_rings_sum_fullpolymerfeaturizer stringclasses 19
values | fullpolymerlevel.features.num_non_aromatic_rings_sum_fullpolymerfeaturizer stringclasses 10
values | fullpolymerlevel.features.num_aromatic_rings_sum_fullpolymerfeaturizer stringclasses 18
values | fullpolymerlevel.features.topological_surface_area_sum_fullpolymerfeaturizer stringlengths 3 18 | fullpolymerlevel.features.fraction_bicyclic_rings_sum_fullpolymerfeaturizer stringclasses 45
values | fullpolymerlevel.features.num_aliphatic_heterocycles_sum_fullpolymerfeaturizer stringclasses 7
values | fullpolymerlevel.features.slogp_vsa1_sum_fullpolymerfeaturizer stringclasses 487
values | fullpolymerlevel.features.molecular_weight_sum_fullpolymerfeaturizer stringlengths 9 18 | fullpolymerlevel.features.sp3_carbon_count_sum_fullpolymerfeaturizer stringclasses 61
values | fullpolymerlevel.features.sp2_carbon_count_sum_fullpolymerfeaturizer stringclasses 102
values | fullpolymerlevel.features.max_estate_index_sum_fullpolymerfeaturizer stringlengths 4 18 | fullpolymerlevel.features.smr_vsa5_sum_fullpolymerfeaturizer stringlengths 3 18 | fullpolymerlevel.features.fp_density_morgan1_sum_fullpolymerfeaturizer stringlengths 3 19 | fullpolymerlevel.features.total_halogens_sum_fullpolymerfeaturizer stringclasses 31
values | fullpolymerlevel.features.fluorine_count_sum_fullpolymerfeaturizer stringclasses 31
values | fullpolymerlevel.features.chlorine_count_sum_fullpolymerfeaturizer stringclasses 9
values | fullpolymerlevel.features.bromine_count_sum_fullpolymerfeaturizer stringclasses 6
values | fullpolymerlevel.features.single_bonds_sum_fullpolymerfeaturizer stringclasses 71
values | fullpolymerlevel.features.double_bonds_sum_fullpolymerfeaturizer stringclasses 15
values | fullpolymerlevel.features.triple_bonds_sum_fullpolymerfeaturizer stringclasses 8
values | fullpolymerlevel.features.bridging_rings_count_sum_fullpolymerfeaturizer stringclasses 11
values | fullpolymerlevel.features.max_ring_size_sum_fullpolymerfeaturizer stringclasses 12
values | fullpolymerlevel.features.heteroatom_density_sum_fullpolymerfeaturizer stringclasses 686
values | fullpolymerlevel.features.heteroatom_count_sum_fullpolymerfeaturizer stringclasses 38
values | SMILES_original stringlengths 7 318 | SMILES_canonical stringlengths 3 314 | structure_key stringlengths 7 318 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 7.37k | observation_count int64 1 1 |
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[*]#Cc1ccccc1C#C[SiH](C#[*])c1ccccc1 | *C#Cc1ccccc1C#C[SiH](*)c1ccccc1 | 344.15 | GREA | 344.15 | 1 | 0.0 | black | 6.0 | 6.0 | 6.0 | 6.0 | 1.0 | 2.0 | 2.0 | 2.0 | 2.0 | 2.0 | 2.0 | 2.0 | 2.0 | 1.0 | 3.000000000000001 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 78.046950192 | 0.0 | 6.0 | 2.0 | 0.0 | 0.3333333333333333 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.0 | 0.0 | 0.0 | 13.0 | 1.0 | 2.98790353827523 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 154.023876722 | 1.0 | 6.0 | 3.3859174225245656 | 0.0 | 1.2727272727272727 | 0.0 | 0.0 | 0.0 | 0.0 | 4.0 | 0.0 | 3.0 | 0.0 | 6.0 | 0.23076923076923078 | 3.0 | 2.335321451894041 | 0.0 | 0.0 | 1.0 | 2.0 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 5.186725645687458 | 230.05517685 | 1.0 | 12.0 | 3.6365655706727136 | 0.0 | 0.8823529411764706 | 0.0 | 0.0 | 0.0 | 0.0 | 5.0 | 0.0 | 3.0 | 0.0 | 6.0 | 0.15789473684210525 | 3.0 | [*]#Cc1ccccc1C#C[SiH](C#[*])c1ccccc1 | *#Cc1ccccc1C#C[SiH](C#*)c1ccccc1 | ["*#Cc1ccccc1C#C[SiH](C#*)c1ccccc1"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 3 | 1 | ||
[*]/C(=C(/[*])c1ccc(C(C)(C)C)cc1)c1ccccc1 | */C(=C(/*)c1ccc(C(C)(C)C)cc1)c1ccccc1 | 473.15 | GREA | 473.15 | 1 | 0.0 | black | 16.0 | 8.0 | 10.0 | 6.0 | 2.0 | 4.0 | 3.0 | 5.0 | 8.0 | 1.0 | 1.0 | 1.0 | 2.0 | 2.0 | 5.966043178581664 | 0.0 | 0.0 | 0.0 | 2.0 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 212.15650064 | 4.0 | 12.0 | 4.224537037037037 | 26.186202068468653 | 1.2333333333333334 | 0.0 | 0.0 | 0.0 | 0.0 | 4.0 | 0.0 | 0.0 | 0.0 | 12.0 | 0.0 | 0.0 | 4.0 | 1.0 | 2.549193338482967 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.015650064 | 0.0 | 2.0 | 2.361111111111111 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 2.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.5 | 2.0 | 2.3630564447184406 | 0.0 | 0.0 | 2.0 | 2.0 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 234.140850576 | 4.0 | 14.0 | 2.340949074074074 | 26.186202068468653 | 0.7777777777777778 | 0.0 | 0.0 | 0.0 | 0.0 | 8.0 | 1.0 | 0.0 | 0.0 | 6.0 | 0.1 | 2.0 | [*]/C(=C(/[*])c1ccc(C(C)(C)C)cc1)c1ccccc1 | */C(=C(/*)c1ccc(C(C)(C)C)cc1)c1ccccc1 | ["*/C(=C(/*)c1ccc(C(C)(C)C)cc1)c1ccccc1"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 4 | 1 | ||
[*]/C(=C(/[*])c1ccc(CCCC)cc1)c1ccccc1 | */C(=C(/*)c1ccc(CCCC)cc1)c1ccccc1 | 473.15 | GREA | 473.15 | 1 | 0.0 | black | 16.0 | 8.0 | 10.0 | 6.0 | 2.0 | 4.0 | 3.0 | 5.0 | 8.0 | 1.0 | 1.0 | 1.0 | 2.0 | 2.0 | 5.426522346587954 | 0.0 | 0.0 | 3.0 | 2.0 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 212.15650064 | 4.0 | 12.0 | 4.225138888888889 | 26.186202068468653 | 1.4333333333333333 | 0.0 | 0.0 | 0.0 | 0.0 | 4.0 | 0.0 | 0.0 | 0.0 | 12.0 | 0.0 | 0.0 | 4.0 | 1.0 | 2.549193338482967 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.015650064 | 0.0 | 2.0 | 2.361111111111111 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 2.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.5 | 2.0 | 2.2199791693218676 | 0.0 | 0.0 | 5.0 | 2.0 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 234.140850576 | 4.0 | 14.0 | 2.359212962962963 | 26.186202068468653 | 0.8888888888888888 | 0.0 | 0.0 | 0.0 | 0.0 | 8.0 | 1.0 | 0.0 | 0.0 | 6.0 | 0.1 | 2.0 | [*]/C(=C(/[*])c1ccc(CCCC)cc1)c1ccccc1 | */C(=C(/*)c1ccc(CCCC)cc1)c1ccccc1 | ["*/C(=C(/*)c1ccc(CCCC)cc1)c1ccccc1"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 5 | 1 | ||
[*]/C(C)=C(/[*])CCCCCCC | */C(C)=C(/*)CCCCCCC | 433.15 | GREA | 433.15 | 1 | 0.0 | black | 7.0 | 7.0 | 7.0 | 7.0 | 1.0 | 3.5 | 3.5 | 3.5 | 3.5 | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 | 2.447472887876344 | 0.0 | 0.0 | 4.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 100.12520051199999 | 7.0 | 0.0 | 2.245694444444444 | 45.95158251401129 | 0.7142857142857143 | 0.0 | 0.0 | 0.0 | 0.0 | 6.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 5.0 | 1.0 | 3.1431973062780685 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 40.031300128 | 1.0 | 2.0 | 2.4444444444444446 | 6.923737199690624 | 3.0 | 0.0 | 0.0 | 0.0 | 0.0 | 3.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.4 | 2.0 | 3.2617509590129408 | 0.0 | 0.0 | 6.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 138.140850576 | 8.0 | 2.0 | 2.3833097915091965 | 52.372404136937305 | 1.2 | 0.0 | 0.0 | 0.0 | 0.0 | 10.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.16666666666666666 | 2.0 | [*]/C(C)=C(/[*])CCCCCCC | */C(C)=C(/*)CCCCCCC | ["*/C(C)=C(/*)CCCCCCC"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 14 | 1 | ||
[*]/C(C)=C(/[*])SCCCCCCCCCC | */C(C)=C(/*)SCCCCCCCCCC | 333.15 | GREA | 333.15 | 1 | 0.0 | black | 11.0 | 11.0 | 11.0 | 11.0 | 1.0 | 5.5 | 5.5 | 5.5 | 5.5 | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 | 2.6909155266923976 | 1.0 | 1.0 | 8.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 174.144221704 | 11.0 | 0.0 | 4.179145435998941 | 58.29031018309871 | 0.7272727272727273 | 0.0 | 0.0 | 0.0 | 0.0 | 10.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.09090909090909091 | 1.0 | 5.0 | 1.0 | 3.1431973062780685 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 40.031300128 | 1.0 | 2.0 | 2.4444444444444446 | 6.923737199690624 | 3.0 | 0.0 | 0.0 | 0.0 | 0.0 | 3.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.4 | 2.0 | 3.131187892620468 | 0.0 | 1.0 | 10.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 212.159871768 | 12.0 | 2.0 | 2.3780394916847007 | 65.21404738278933 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 14.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.1875 | 3.0 | [*]/C(C)=C(/[*])SCCCCCCCCCC | */C(C)=C(/*)SCCCCCCCCCC | ["*/C(C)=C(/*)SCCCCCCCCCC"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 17 | 1 | ||
[*]/C(C)=C(/[*])c1ccc([Si](C)(C)C)cc1 | */C(C)=C(/*)c1ccc([Si](C)(C)C)cc1 | 268.15 | GREA | 268.15 | 1 | 0.0 | black | 10.0 | 10.0 | 10.0 | 10.0 | 1.0 | 5.0 | 5.0 | 5.0 | 5.0 | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 | 2.966043178581663 | 0.0 | 0.0 | 1.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 5.186725645687458 | 150.086476978 | 4.0 | 6.0 | 2.363425925925926 | 19.64103406104326 | 0.9 | 0.0 | 0.0 | 0.0 | 0.0 | 4.0 | 0.0 | 0.0 | 0.0 | 6.0 | 0.1 | 1.0 | 5.0 | 1.0 | 3.1431973062780685 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 40.031300128 | 1.0 | 2.0 | 2.4444444444444446 | 6.923737199690624 | 3.0 | 0.0 | 0.0 | 0.0 | 0.0 | 3.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.4 | 2.0 | 3.0659767027886207 | 0.0 | 0.0 | 2.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 5.186725645687458 | 188.102127042 | 5.0 | 8.0 | 2.4126669186192995 | 26.56477126073388 | 1.1538461538461537 | 0.0 | 0.0 | 0.0 | 0.0 | 8.0 | 1.0 | 0.0 | 0.0 | 6.0 | 0.2 | 3.0 | [*]/C(C)=C(/[*])c1ccc([Si](C)(C)C)cc1 | */C(C)=C(/*)c1ccc([Si](C)(C)C)cc1 | ["*/C(C)=C(/*)c1ccc([Si](C)(C)C)cc1"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 23 | 1 | ||
[*]/C(Cl)=C(/[*])CCCC | */C(Cl)=C(/*)CCCC | 463.15 | GREA | 463.15 | 1 | 0.0 | black | 4.0 | 4.0 | 4.0 | 4.0 | 1.0 | 2.0 | 2.0 | 2.0 | 2.0 | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 | 1.9747448713915894 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 58.078250319999995 | 4.0 | 0.0 | 2.1805555555555554 | 26.689117645233267 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 3.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 5.0 | 1.0 | 3.1431973062780685 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 59.976677712 | 1.0 | 2.0 | 5.496913580246913 | 0.0 | 3.0 | 1.0 | 0.0 | 1.0 | 0.0 | 3.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.6 | 3.0 | 3.5009350027703143 | 0.0 | 0.0 | 3.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 116.039277968 | 5.0 | 2.0 | 5.917204270597127 | 26.186202068468653 | 1.8571428571428572 | 1.0 | 0.0 | 1.0 | 0.0 | 7.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.3333333333333333 | 3.0 | [*]/C(Cl)=C(/[*])CCCC | */C(Cl)=C(/*)CCCC | ["*/C(Cl)=C(/*)CCCC"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 26 | 1 | ||
[*]/C=C(/[*])c1ccccc1C(F)(F)F | */C=C(/*)c1ccccc1C(F)(F)F | 403.15 | GREA | 403.15 | 1 | 0.0 | black | 10.0 | 10.0 | 10.0 | 10.0 | 1.0 | 5.0 | 5.0 | 5.0 | 5.0 | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 | 2.966043178581663 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 146.03433482 | 4.0 | 6.0 | 11.78787037037037 | 6.176298517443475 | 0.9 | 3.0 | 3.0 | 0.0 | 0.0 | 4.0 | 0.0 | 0.0 | 0.0 | 6.0 | 0.3 | 3.0 | 4.0 | 1.0 | 2.549193338482967 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.015650064 | 0.0 | 2.0 | 2.361111111111111 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 2.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.5 | 2.0 | 3.305937333364941 | 0.0 | 0.0 | 1.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 170.03433482 | 4.0 | 8.0 | 12.566005291005292 | 6.176298517443475 | 1.4166666666666667 | 3.0 | 3.0 | 0.0 | 0.0 | 7.0 | 1.0 | 0.0 | 0.0 | 6.0 | 0.35714285714285715 | 5.0 | [*]/C=C(/[*])c1ccccc1C(F)(F)F | */C=C(/*)c1ccccc1C(F)(F)F | ["*/C=C(/*)c1ccccc1C(F)(F)F"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 42 | 1 | ||
[*]/C=C(/[*])c1ccccc1C[Si](C)(C)C | */C=C(/*)c1ccccc1C[Si](C)(C)C | 443.15 | GREA | 443.15 | 1 | 0.0 | black | 11.0 | 11.0 | 11.0 | 11.0 | 1.0 | 5.5 | 5.5 | 5.5 | 5.5 | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 | 2.6576609845322254 | 0.0 | 0.0 | 2.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 164.102127042 | 5.0 | 6.0 | 2.4027777777777777 | 25.68512983795973 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 5.0 | 0.0 | 0.0 | 0.0 | 6.0 | 0.09090909090909091 | 1.0 | 4.0 | 1.0 | 2.549193338482967 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.015650064 | 0.0 | 2.0 | 2.361111111111111 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 2.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.5 | 2.0 | 3.074411861175987 | 0.0 | 0.0 | 3.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 188.102127042 | 5.0 | 8.0 | 2.5585802469135803 | 25.68512983795973 | 1.4615384615384615 | 0.0 | 0.0 | 0.0 | 0.0 | 8.0 | 1.0 | 0.0 | 0.0 | 6.0 | 0.2 | 3.0 | [*]/C=C(/[*])c1ccccc1C[Si](C)(C)C | */C=C(/*)c1ccccc1C[Si](C)(C)C | ["*/C=C(/*)c1ccccc1C[Si](C)(C)C"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 43 | 1 | ||
[*]/C=C(/[*])c1ccccc1[Si](C)(C)C | */C=C(/*)c1ccccc1[Si](C)(C)C | 463.15 | GREA | 463.15 | 1 | 0.0 | black | 10.0 | 10.0 | 10.0 | 10.0 | 1.0 | 5.0 | 5.0 | 5.0 | 5.0 | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 | 2.966043178581663 | 0.0 | 0.0 | 1.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 5.186725645687458 | 150.086476978 | 4.0 | 6.0 | 2.363425925925926 | 19.64103406104326 | 0.9 | 0.0 | 0.0 | 0.0 | 0.0 | 4.0 | 0.0 | 0.0 | 0.0 | 6.0 | 0.1 | 1.0 | 4.0 | 1.0 | 2.549193338482967 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.015650064 | 0.0 | 2.0 | 2.361111111111111 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 2.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.5 | 2.0 | 3.305937333364941 | 0.0 | 0.0 | 2.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 5.186725645687458 | 174.086476978 | 4.0 | 8.0 | 2.5545370370370373 | 19.64103406104326 | 1.4166666666666667 | 0.0 | 0.0 | 0.0 | 0.0 | 7.0 | 1.0 | 0.0 | 0.0 | 6.0 | 0.21428571428571427 | 3.0 | [*]/C=C(/[*])c1ccccc1[Si](C)(C)C | */C=C(/*)c1ccccc1[Si](C)(C)C | ["*/C=C(/*)c1ccccc1[Si](C)(C)C"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 45 | 1 | ||
[*]/C=C/[*] | */C=C/* | 269.15 | GREA | 269.15 | 1 | 0.0 | black | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 4.0 | 1.0 | 2.549193338482967 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.015650064 | 0.0 | 2.0 | 2.361111111111111 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 2.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.5 | 2.0 | 2.549193338482967 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.015650064 | 0.0 | 2.0 | 2.361111111111111 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 2.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.5 | 2.0 | [*]/C=C/[*] | */C=C/* | ["*/C=C/*"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 46 | 1 | ||
[*]=C(C#N)N1C(=O)c2ccc(C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C(=[*])C#N)C5=O)cc3)cc2C1=O | */C(C#N)=C(\C#N)N1C(=O)c2ccc(C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(*)C5=O)cc3)cc2C1=O | 522.15 | GREA | 522.15 | 1 | 0.0 | black | 4.0 | 2.0 | 2.0 | 2.0 | 2.0 | 1.0 | 1.0 | 1.0 | 2.0 | 1.0 | 1.0 | 1.0 | 2.0 | 1.0 | 6.0 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 47.58 | 0.0 | 0.0 | 0.0 | 54.021798063999995 | 0.0 | 0.0 | 13.0 | 0.0 | 3.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 2.0 | 0.0 | 0.0 | 1.0 | 2.0 | 34.0 | 1.0 | 1.4278071397708896 | 0.0 | 5.0 | 5.0 | 5.0 | 2.0 | 3.0 | 91.83000000000001 | 0.4 | 2.0 | 0.0 | 420.074621484 | 0.0 | 32.0 | 13.04433657449232 | 0.0 | 0.59375 | 0.0 | 0.0 | 0.0 | 0.0 | 13.0 | 7.0 | 0.0 | 2.0 | 6.0 | 0.2647058823529412 | 9.0 | 1.4113920172458676 | 0.0 | 7.0 | 5.0 | 5.0 | 2.0 | 3.0 | 139.41 | 0.4 | 2.0 | 0.0 | 470.06511942 | 0.0 | 32.0 | 13.149144537947262 | 0.0 | 0.6111111111111112 | 0.0 | 0.0 | 0.0 | 0.0 | 15.0 | 7.0 | 2.0 | 2.0 | 6.0 | 0.2894736842105263 | 11.0 | [*]=C(C#N)N1C(=O)c2ccc(C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C(=[*])C#N)C5=O)cc3)cc2C1=O | *=C(C#N)N1C(=O)c2ccc(C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C(=*)C#N)C5=O)cc3)cc2C1=O | ["*=C(C#N)N1C(=O)c2ccc(C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C(=*)C#N)C5=O)cc3)cc2C1=O"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 48 | 1 | ||
[*]=C(C#N)n1c(=O)c2cc3c(=O)n(C(=[*])C#N)c(=O)c3cc2c1=O | */C(C#N)=C(\C#N)n1c(=O)c2cc3c(=O)n(*)c(=O)c3cc2c1=O | 483.15 | GREA | 483.15 | 1 | 0.0 | black | 4.0 | 2.0 | 2.0 | 2.0 | 2.0 | 1.0 | 1.0 | 1.0 | 2.0 | 1.0 | 1.0 | 1.0 | 2.0 | 1.0 | 6.0 | 0.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 47.58 | 0.0 | 0.0 | 0.0 | 54.021798063999995 | 0.0 | 0.0 | 13.0 | 0.0 | 3.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 2.0 | 0.0 | 0.0 | 1.0 | 2.0 | 20.0 | 1.0 | 2.7084459873841484 | 0.0 | 6.0 | 2.0 | 3.0 | 0.0 | 3.0 | 78.14 | 0.6666666666666666 | 2.0 | 22.23706758020803 | 240.017106608 | 0.0 | 18.0 | 12.085861205593348 | 0.0 | 0.7222222222222222 | 0.0 | 0.0 | 0.0 | 0.0 | 2.0 | 6.0 | 0.0 | 2.0 | 6.0 | 0.4 | 8.0 | 2.5835440786896844 | 0.0 | 8.0 | 2.0 | 3.0 | 0.0 | 3.0 | 125.71999999999997 | 0.6666666666666666 | 2.0 | 22.237067580208027 | 290.00760454399995 | 0.0 | 18.0 | 12.385236205593348 | 0.0 | 0.7727272727272727 | 0.0 | 0.0 | 0.0 | 0.0 | 4.0 | 6.0 | 2.0 | 2.0 | 6.0 | 0.4166666666666667 | 10.0 | [*]=C(C#N)n1c(=O)c2cc3c(=O)n(C(=[*])C#N)c(=O)c3cc2c1=O | *=C(C#N)n1c(=O)c2cc3c(=O)n(C(=*)C#N)c(=O)c3cc2c1=O | ["*=C(C#N)n1c(=O)c2cc3c(=O)n(C(=*)C#N)c(=O)c3cc2c1=O"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 53 | 1 | ||
[*]=C(Cl)CC(F)(F)C(=[*])F | *CC(F)(F)/C(F)=C(/*)Cl | 256.15 | GREA | 256.15 | 1 | 0.0 | black | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 10.0 | 1.0 | 4.127512487055626 | 0.0 | 0.0 | 3.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 141.979712404 | 6.0 | 2.0 | 12.382314814814816 | 12.343350791020587 | 1.75 | 4.0 | 3.0 | 1.0 | 0.0 | 7.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.6 | 6.0 | 4.127512487055626 | 0.0 | 0.0 | 3.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 141.979712404 | 6.0 | 2.0 | 12.382314814814816 | 12.343350791020587 | 1.75 | 4.0 | 3.0 | 1.0 | 0.0 | 7.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.6 | 6.0 | [*]=C(Cl)CC(F)(F)C(=[*])F | *=C(Cl)CC(F)(F)C(=*)F | ["*=C(Cl)CC(F)(F)C(=*)F"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 56 | 1 | ||
[*]=C(F)C(F)(F)ON(C(F)(F)F)C(F)(F)C(=[*])F | *ON(C(F)(F)F)C(F)(F)/C(F)=C(\F)C(*)(F)F | 266.15 | GREA | 266.15 | 1 | 0.0 | black | 4.0 | 4.0 | 4.0 | 4.0 | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 | 3.0 | 3.0 | 3.0 | 3.0 | 1.0 | 2.3237900077244498 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 70.003034692 | 4.0 | 0.0 | 9.666666666666666 | 6.679214094208089 | 1.0 | 3.0 | 3.0 | 0.0 | 0.0 | 3.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.75 | 3.0 | 14.0 | 1.0 | 4.322414967282522 | 1.0 | 2.0 | 5.0 | 0.0 | 0.0 | 0.0 | 21.259999999999998 | 0.0 | 0.0 | 5.480096598121202 | 192.996232972 | 10.0 | 2.0 | 12.309847883597884 | 12.155053460762627 | 1.1666666666666667 | 6.0 | 6.0 | 0.0 | 0.0 | 11.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.7142857142857143 | 10.0 | 5.434771546177139 | 0.0 | 2.0 | 5.0 | 0.0 | 0.0 | 0.0 | 12.47 | 0.0 | 0.0 | 0.0 | 260.9836176 | 14.0 | 2.0 | 12.78727843915344 | 18.455286761192667 | 0.9375 | 9.0 | 9.0 | 0.0 | 0.0 | 15.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.7222222222222222 | 13.0 | [*]=C(F)C(F)(F)ON(C(F)(F)F)C(F)(F)C(=[*])F | *=C(F)C(F)(F)ON(C(F)(F)F)C(F)(F)C(=*)F | ["*=C(F)C(F)(F)ON(C(F)(F)F)C(F)(F)C(=*)F"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 58 | 1 | ||
[*]=C1C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C6=[*])s4)s3)ccc21 | C12=CC(=CC=C1\C(C(=O)N2CC(CCCCCCCCCC)CCCCCCCC)=C3\C4=C(N(C3=O)CC(CCCCCCCC)CCCCCCCCCC)C=C(C=C4)C5=CC=C(S5)C6=CC=C(S6)[*])[*] | 338.15 | Xie | 338.15 | 1 | 0.0 | black | 40.0 | 20.0 | 20.0 | 20.0 | 2.0 | 5.0 | 5.0 | 5.0 | 10.0 | 3.0 | 3.0 | 3.0 | 6.0 | 1.0 | 6.202940116345394 | 0.0 | 0.0 | 32.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 564.657302688 | 40.0 | 0.0 | 4.931133258476332 | 247.0087151317761 | 0.9 | 0.0 | 0.0 | 0.0 | 0.0 | 38.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 32.0 | 1.0 | 1.290777138619242 | 2.0 | 4.0 | 3.0 | 6.0 | 2.0 | 4.0 | 58.2 | 0.3333333333333333 | 4.0 | 10.633577208012662 | 424.03401962400005 | 0.0 | 30.0 | 11.981357358877176 | 0.0 | 0.6 | 0.0 | 0.0 | 0.0 | 0.0 | 11.0 | 4.0 | 0.0 | 2.0 | 6.0 | 0.25 | 8.0 | 1.117760942898382 | 0.0 | 4.0 | 39.0 | 6.0 | 2.0 | 4.0 | 40.620000000000005 | 0.3333333333333333 | 4.0 | 9.799819461700956 | 984.660022184 | 40.0 | 30.0 | 14.06582533213952 | 233.1612407323949 | 0.38571428571428573 | 0.0 | 0.0 | 0.0 | 0.0 | 51.0 | 4.0 | 0.0 | 2.0 | 6.0 | 0.1111111111111111 | 8.0 | [*]=C1C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C6=[*])s4)s3)ccc21 | *=C1C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C6=*)s4)s3)ccc21 | ["*=C1C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C6=*)s4)s3)ccc21"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 62 | 1 | ||
[*]=CC(=O)NCCCCCCCCCCNC(=O)C(=[*])C | *CCCCCCCCCCNC(=O)/C=C(\C)C(=O)N* | 347.15 | GREA | 347.15 | 1 | 0.0 | black | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 21.0 | 1.0 | 3.156589720532599 | 2.0 | 2.0 | 13.0 | 0.0 | 0.0 | 0.0 | 58.2 | 0.0 | 0.0 | 10.633577208012662 | 266.199428072 | 11.0 | 8.0 | 11.354186087879917 | 58.29031018309871 | 0.9473684210526315 | 0.0 | 0.0 | 0.0 | 0.0 | 16.0 | 4.0 | 0.0 | 0.0 | 0.0 | 0.2857142857142857 | 6.0 | 3.156589720532599 | 2.0 | 2.0 | 13.0 | 0.0 | 0.0 | 0.0 | 58.2 | 0.0 | 0.0 | 10.633577208012662 | 266.199428072 | 11.0 | 8.0 | 11.354186087879917 | 58.29031018309871 | 0.9473684210526315 | 0.0 | 0.0 | 0.0 | 0.0 | 16.0 | 4.0 | 0.0 | 0.0 | 0.0 | 0.2857142857142857 | 6.0 | [*]=CC(=O)NCCCCCCCCCCNC(=O)C(=[*])C | *=CC(=O)NCCCCCCCCCCNC(=O)C(=*)C | ["*=CC(=O)NCCCCCCCCCCNC(=O)C(=*)C"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 63 | 1 | ||
[*]=CC(=O)NCc1cccc(CNC(=O)C(=[*])C)c1 | *Cc1cccc(CNC(=O)/C=C(\C)C(=O)N*)c1 | 408.15 | GREA | 408.15 | 1 | 0.0 | black | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 19.0 | 1.0 | 2.5644021545418867 | 2.0 | 2.0 | 6.0 | 1.0 | 0.0 | 1.0 | 58.2 | 0.0 | 0.0 | 10.633577208012662 | 230.105527688 | 3.0 | 14.0 | 11.515111760383675 | 20.013250011515773 | 1.3529411764705883 | 0.0 | 0.0 | 0.0 | 0.0 | 9.0 | 4.0 | 0.0 | 0.0 | 6.0 | 0.3157894736842105 | 6.0 | 2.5644021545418867 | 2.0 | 2.0 | 6.0 | 1.0 | 0.0 | 1.0 | 58.2 | 0.0 | 0.0 | 10.633577208012662 | 230.105527688 | 3.0 | 14.0 | 11.515111760383675 | 20.013250011515773 | 1.3529411764705883 | 0.0 | 0.0 | 0.0 | 0.0 | 9.0 | 4.0 | 0.0 | 0.0 | 6.0 | 0.3157894736842105 | 6.0 | [*]=CC(=O)NCc1cccc(CNC(=O)C(=[*])C)c1 | *=CC(=O)NCc1cccc(CNC(=O)C(=*)C)c1 | ["*=CC(=O)NCc1cccc(CNC(=O)C(=*)C)c1"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 65 | 1 | ||
[*]=CC(C)S(=O)(=O)CC(=[*])C | *C/C(C)=C/C(C)S(*)(=O)=O | 356.15 | GREA | 356.15 | 1 | 0.0 | black | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 11.0 | 1.0 | 4.477679679399197 | 0.0 | 2.0 | 4.0 | 0.0 | 0.0 | 0.0 | 34.14 | 0.0 | 0.0 | 0.0 | 146.04015056 | 5.0 | 4.0 | 11.399907407407408 | 19.097412429363423 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.0 | 4.0 | 0.0 | 0.0 | 0.0 | 0.45454545454545453 | 5.0 | 4.477679679399197 | 0.0 | 2.0 | 4.0 | 0.0 | 0.0 | 0.0 | 34.14 | 0.0 | 0.0 | 0.0 | 146.04015056 | 5.0 | 4.0 | 11.399907407407408 | 19.097412429363423 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.0 | 4.0 | 0.0 | 0.0 | 0.0 | 0.45454545454545453 | 5.0 | [*]=CC(C)S(=O)(=O)CC(=[*])C | *=CC(C)S(=O)(=O)CC(=*)C | ["*=CC(C)S(=O)(=O)CC(=*)C"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 67 | 1 | ||
[*]=CCCCC(=[*])c1ccc(Cl)cc1 | *CCC/C=C(/*)c1ccc(Cl)cc1 | 289.15 | GREA | 289.15 | 1 | 0.0 | black | 7.0 | 7.0 | 7.0 | 7.0 | 1.0 | 3.5 | 3.5 | 3.5 | 3.5 | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 | 3.0214653097240856 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 112.00797784 | 1.0 | 6.0 | 5.53969135802469 | 0.0 | 1.0 | 1.0 | 0.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 6.0 | 0.14285714285714285 | 1.0 | 7.0 | 1.0 | 2.679549206552144 | 0.0 | 0.0 | 4.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 68.062600256 | 3.0 | 2.0 | 2.4895833333333335 | 19.26246486877803 | 1.4 | 0.0 | 0.0 | 0.0 | 0.0 | 4.0 | 2.0 | 0.0 | 0.0 | 0.0 | 0.2857142857142857 | 2.0 | 2.518959224752135 | 0.0 | 0.0 | 5.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 178.054928032 | 4.0 | 8.0 | 5.857563295218267 | 19.26246486877803 | 1.5 | 1.0 | 0.0 | 1.0 | 0.0 | 6.0 | 2.0 | 0.0 | 0.0 | 6.0 | 0.21428571428571427 | 3.0 | [*]=CCCCC(=[*])c1ccc(Cl)cc1 | *=CCCCC(=*)c1ccc(Cl)cc1 | ["*=CCCCC(=*)c1ccc(Cl)cc1"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 77 | 1 | ||
[*]=CCS(=O)(=O)C(C)C(=[*])C | *C/C=C(\C)C(C)S(*)(=O)=O | 346.15 | GREA | 346.15 | 1 | 0.0 | black | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 11.0 | 1.0 | 4.562926347932515 | 0.0 | 2.0 | 4.0 | 0.0 | 0.0 | 0.0 | 34.14 | 0.0 | 0.0 | 0.0 | 146.04015056 | 5.0 | 4.0 | 11.399907407407408 | 19.097412429363423 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.0 | 4.0 | 0.0 | 0.0 | 0.0 | 0.45454545454545453 | 5.0 | 4.562926347932515 | 0.0 | 2.0 | 4.0 | 0.0 | 0.0 | 0.0 | 34.14 | 0.0 | 0.0 | 0.0 | 146.04015056 | 5.0 | 4.0 | 11.399907407407408 | 19.097412429363423 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.0 | 4.0 | 0.0 | 0.0 | 0.0 | 0.45454545454545453 | 5.0 | [*]=CCS(=O)(=O)C(C)C(=[*])C | *=CCS(=O)(=O)C(C)C(=*)C | ["*=CCS(=O)(=O)C(C)C(=*)C"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 82 | 1 | ||
[*]=CCS(=O)(=O)CC(=[*])C | *C/C=C(\C)CS(*)(=O)=O | 361.35 | GREA | 361.35 | 1 | 0.0 | black | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 10.0 | 1.0 | 4.1439648799720405 | 0.0 | 2.0 | 4.0 | 0.0 | 0.0 | 0.0 | 34.14 | 0.0 | 0.0 | 0.0 | 132.024500496 | 4.0 | 4.0 | 11.068888888888889 | 6.923737199690624 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 5.0 | 4.0 | 0.0 | 0.0 | 0.0 | 0.5 | 5.0 | 4.1439648799720405 | 0.0 | 2.0 | 4.0 | 0.0 | 0.0 | 0.0 | 34.14 | 0.0 | 0.0 | 0.0 | 132.024500496 | 4.0 | 4.0 | 11.068888888888889 | 6.923737199690624 | 2.0 | 0.0 | 0.0 | 0.0 | 0.0 | 5.0 | 4.0 | 0.0 | 0.0 | 0.0 | 0.5 | 5.0 | [*]=CCS(=O)(=O)CC(=[*])C | *=CCS(=O)(=O)CC(=*)C | ["*=CCS(=O)(=O)CC(=*)C"] | valid | 2 | polymetrix_tg | polymetrix_tg/LAMALAB_CURATED_Tg_structured.csv | 83 | 1 |
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PolyMetriX curated glass transition temperatures
Curated experimental Tg dataset with source, reliability, dispersion, and polymer metadata; canonical original Zenodo v1.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-polymetrix_tg", "000_LAMALAB_CURATED_Tg_structured")
Where the data comes from
- Original data: https://zenodo.org/records/14980914
- Original study: PolyMetriX: an ecosystem for digital polymer chemistry
- Original study: Curated Glass Transition Temperature for Polymers v1
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_LAMALAB_CURATED_Tg_structured |
full | 7,367 | labels.Exp_Tg(K) (regression; K) |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Data quality
- experiment: Source label origin.
- multi-source: Measurements compiled from multiple sources.
- valid structures: Molecular structure parsing results.
- 1 stereoisomer sets: Groups of stereoisomers in the sampled structures; their labels can differ sharply.
- 7,367 labeled molecules: Median molecules with a label per task.
- 69% agree with openpoly: Polymer glass transition, experimental: on 138 shared molecules, 69% agree within ±15 K (MAE 20.81, r = 0.87).
- 90% agree with simpoly_experiment: Polymer glass transition, experimental: on 62 shared molecules, 90% agree within ±15 K (MAE 6.13, r = 0.99).
Dataset notes
- Multiple source compilations derive from Bicerano; original source overlap is already part of curation.
- Tg depends on molecular weight, tacticity, and measurement procedure; absent conditions limit interpretation.
License
CC-BY-4.0
Citation
Cite the original study and data source:
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