PeptideCLM-2
Collection
Official models and data for the PeptideCLM-2 paper, featuring MLM, MTR, and Hybrid architectures. • 10 items • Updated
source stringclasses 2
values | split stringclasses 1
value | smiles stringlengths 4 2.5k | Chi0 float64 -0.56 10.9 | Chi0n float64 -0.57 11.7 | Chi0v float64 -0.56 10.9 | Chi1 float64 -0.56 2.62 | Chi1n float64 -0.01 2.42k | FpDensityMorgan2 float64 -2.16 11.4 | FpDensityMorgan3 float64 -2.43 6.93 | Kappa1 float64 -2.71 4.96 | Kappa2 float64 -0.55 3.41 | Kappa3 float64 -0.56 3.28 | ExactMolWt float64 -0.57 15.3 | MaxAbsPartialCharge float64 -0.55 3.87 | MaxPartialCharge float64 -0.57 5.15 | MinAbsPartialCharge float64 -0.58 158 | MinPartialCharge float64 -0.57 6.9 | MolLogP float64 -0.55 1.15k | MolMR float64 -8.85 32.1 | MolWt float64 -0.55 5.27 | RingCount float64 -0.84 10.7 | HeavyAtomCount float64 -0.84 7.42k | HeavyAtomMolWt float64 -0.56 3.67 | FractionCSP3 float64 -0.5 4.79 | HallKierAlpha float64 -0.53 7.08 | LabuteASA float64 -0.79 66.2 | TPSA float64 -0.47 5.03 | NHOHCount float64 -0.73 160 | NOCount float64 -0.49 164 | NumAliphaticCarbocycles float64 -0.48 3.77 | NumAliphaticHeterocycles float64 -0.84 78.7 | NumAliphaticRings float64 -0.47 55.5 | NumAromaticCarbocycles float64 -0.97 199 | NumAromaticHeterocycles float64 -0.62 13.9 | NumAromaticRings float64 -0.65 16.5 | NumHAcceptors float64 -0.64 55.4 | NumHDonors float64 -0.66 31.4 | NumHeteroatoms float64 -0.56 7.76 | NumRadicalElectrons float64 -0.55 20.6 | NumRotatableBonds float64 -0.44 52.6 | NumSaturatedCarbocycles float64 -0.52 8.26 | NumSaturatedHeterocycles float64 -0.55 21.4 | NumSaturatedRings float64 -0.54 4.68 | NumValenceElectrons float64 -0.63 25.2 | PEOE_VSA1 float64 -0.83 17.3 | PEOE_VSA10 float64 0 0 | PEOE_VSA11 float64 -0.68 434 | PEOE_VSA12 float64 -0.5 7.73 | PEOE_VSA13 float64 -0.76 161 | PEOE_VSA14 float64 -0.56 86.3 | PEOE_VSA2 float64 -0.73 128 | PEOE_VSA3 float64 -0.53 9.34 | PEOE_VSA4 float64 -0.56 7.96 | PEOE_VSA5 float64 -0.63 130 | PEOE_VSA6 float64 -0.57 7.82 | PEOE_VSA7 float64 -0.84 19.7 | PEOE_VSA8 float64 -1.47 329 | PEOE_VSA9 float64 -0.52 59.9 | SMR_VSA1 float64 0 0 | SMR_VSA10 float64 -0.5 3.31 | SMR_VSA2 float64 -1.97 2.4 | SMR_VSA3 float64 -0.56 3.62 | SMR_VSA4 float64 -0.47 4.88 | SMR_VSA5 float64 -0.51 3.75 | SMR_VSA6 float64 -0.36 509 | SMR_VSA7 float64 -0.65 63.1 | SMR_VSA8 float64 -0.76 227 | SMR_VSA9 float64 -0.7 35.5 | SlogP_VSA1 float64 -0.65 78.6 | SlogP_VSA10 float64 -0.73 43.1 | SlogP_VSA11 float64 -0.55 6.09 | SlogP_VSA12 float64 -0.47 5.42 | SlogP_VSA2 float64 -0.53 4.64 | SlogP_VSA3 float64 -0.49 4.39 | SlogP_VSA4 float64 -0.3 593 | SlogP_VSA5 float64 -0.57 64.3 | SlogP_VSA6 float64 -0.64 235 | SlogP_VSA7 float64 -0.83 66.2 | SlogP_VSA8 float64 -19.04 19.2 | SlogP_VSA9 float64 -0.58 4.4 | fr_amide float64 -0.44 41.4 | fr_NH0 float64 -0.43 26.9 | fr_NH1 float64 -0.47 3.78 | fr_NH2 float64 -0.8 79.9 | fr_COO float64 -0.46 8.03 | fr_priamide float64 -0.45 16.8 | fr_guanido float64 -0.27 258 | fr_imidazole float64 -0.46 7.65 | fr_phenol float64 -0.51 144 | fr_Al_OH float64 -0.7 35.2 | fr_C_O float64 -0.29 255 | fr_ether float64 -0.51 76.8 | fr_alkyl_halide float64 -0.36 20.4 | fr_unbrch_alkane float64 -0.37 24.1 | fr_aryl_methyl float64 -0.25 304 | fr_benzene float64 -0.39 177 | fr_ester float64 -0.36 46.6 | fr_ketone float64 -0.39 39.7 | fr_methoxy float64 -0.4 64.6 | fr_sulfide float64 -0.25 119 | fr_sulfonamd float64 -0.31 66.2 | __index_level_0__ int64 0 100k |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
LMSD_clean.smiles | train | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCC | -0.277908 | -0.285206 | -0.277837 | -0.265757 | -0.01273 | -0.886627 | -0.858818 | -0.743382 | -0.281488 | -0.267602 | -0.267013 | -0.279946 | -0.247861 | -0.239059 | -0.278227 | -0.251781 | 0.436848 | -0.239981 | -0.156933 | -0.038442 | -0.278406 | -0.304962 | -0.189755 | -0.087725 | -0.456616 | -0.54473 | 0.279779 | -0.352768 | -0.335716 | -0.465198 | -0.408317 | 0.335104 | -0.368437 | -0.491602 | -0.528408 | -0.163035 | -0.441912 | -0.384926 | -0.494833 | -0.496103 | -0.034912 | -0.431608 | -0.344264 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.266015 | -0.293164 | -0.304752 | -0.590826 | 0.044211 | -0.239403 | -0.284096 | -0.516769 | 0 | -0.313392 | 1.358895 | -0.283258 | -0.334166 | -0.327802 | 0.919805 | -0.654037 | -0.185912 | -0.701582 | -0.649328 | -0.733045 | -0.241036 | -0.318779 | -0.331771 | -0.097897 | 1.188702 | -0.565721 | -0.053119 | -0.665109 | 0.713812 | -0.273128 | 1.15035 | -0.427464 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 3.826825 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 2.528616 | 4,677 |
LMSD_clean.smiles | train | CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 | -0.400685 | -0.407472 | -0.400633 | -0.386795 | -0.01273 | -0.049463 | 0.078827 | 0.168732 | -0.393631 | -0.370055 | -0.376168 | -0.400787 | -0.355941 | -0.366845 | -0.270362 | -0.270625 | 0.505317 | -0.400484 | -0.44723 | -0.176241 | -0.391343 | -0.423232 | -0.489846 | -0.622483 | -0.456616 | -0.54473 | -0.231591 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | -0.240581 | -0.060023 | -0.564809 | -0.441561 | -0.403402 | -0.50797 | -0.384926 | -0.494833 | 0.373799 | -0.238297 | -0.525707 | -0.647226 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.437213 | -0.472283 | 0.74981 | -0.132782 | -0.612136 | -0.284096 | -0.516769 | 0 | -0.429245 | 1.962131 | -0.39504 | -0.4019 | -0.455124 | 6.021877 | -0.654037 | 2.097926 | -0.701582 | -0.649328 | -0.733045 | -0.47556 | -0.39398 | -0.470168 | -0.468073 | 5.646757 | -0.565721 | 1.720816 | 0.006962 | 0.627337 | -0.389054 | 0.193207 | -0.140258 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | -0.286619 | -0.507764 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 9,502 |
LMSD_clean.smiles | train | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC | -0.043683 | -0.056322 | -0.043605 | -0.014513 | -0.01273 | -1.314722 | -1.315872 | -1.227059 | -0.056681 | -0.029177 | -0.039207 | -0.040362 | 0.022345 | 0.001773 | 0.00602 | -0.017365 | 0.42803 | -0.011709 | 0.04471 | -0.013817 | -0.044291 | 0.175268 | 0.35715 | 2.132807 | -0.38123 | -0.54473 | -0.452917 | -0.414128 | -0.836733 | -0.465198 | -0.408317 | 0.858942 | -0.540126 | -0.485697 | 0.270387 | 0.259468 | -0.479975 | -0.384926 | -0.422652 | -0.496103 | 0.477496 | -0.055211 | -0.643104 | 0 | -0.660427 | -0.416542 | -0.665151 | -0.564094 | -0.567097 | 0.155888 | -0.158845 | -0.590826 | 0.363919 | -0.607064 | -0.284096 | -0.516769 | 0 | -0.080658 | 2.156276 | -0.049533 | -0.063229 | -0.087306 | -0.355713 | 2.470135 | 2.097926 | -0.701582 | -0.649328 | -0.733045 | 0.175894 | -0.017976 | -0.110337 | 0.128986 | -0.297317 | 2.613358 | 2.312128 | 0.006962 | 0.197047 | -0.059529 | 4.659872 | -0.427464 | -0.401965 | -0.801809 | -0.388754 | -0.453344 | -0.27174 | -0.385481 | -0.505664 | -0.701811 | -0.286619 | 5.179777 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 6.01765 | 9,667 |
LMSD_clean.smiles | train | CC(C)CCC[C@@H](C)[C@H]1CCC2=C3C=C[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | -0.426383 | -0.433539 | -0.426332 | -0.412469 | -0.01273 | 0.23987 | 0.407022 | 0.536867 | -0.420299 | -0.395968 | -0.401783 | -0.423346 | -0.37897 | -0.389286 | -0.328905 | -0.324271 | 0.519322 | -0.419391 | -0.445198 | -0.17318 | -0.415646 | -0.447802 | -0.489846 | -0.622483 | -0.456616 | -0.54473 | -0.452917 | -0.479161 | -0.836733 | -0.465198 | -0.408317 | -0.10789 | -0.251756 | -0.503412 | -0.438272 | -0.458764 | -0.53656 | -0.384926 | -0.494833 | 0.101246 | -0.241679 | -0.619806 | -0.551736 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.464276 | -0.501092 | 0.32977 | -0.161325 | -0.494654 | -0.284096 | -0.516769 | 0 | -0.462045 | 1.751807 | -0.420445 | -0.424478 | -0.483418 | 4.746359 | -0.654037 | 1.526966 | -0.701582 | -0.649328 | -0.733045 | -0.501618 | -0.419047 | -0.497847 | -0.43225 | 2.67472 | -0.565721 | 0.538193 | -0.161056 | 0.645932 | -0.408219 | 0.193207 | -0.427464 | -0.46942 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | -0.286619 | -0.507764 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 17,767 |
LMSD_clean.smiles | train | CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O | -0.378237 | -0.384125 | -0.378162 | -0.368456 | -0.01273 | -0.16785 | -0.148514 | -0.099528 | -0.377729 | -0.363003 | -0.361319 | -0.387357 | -0.365158 | -0.353883 | -0.3659 | -0.332032 | 0.485606 | -0.341429 | -0.293714 | -0.043287 | -0.380726 | -0.362711 | -0.35269 | -0.087725 | -0.456616 | 1.387097 | -0.010266 | -0.383168 | -0.836733 | -0.465198 | -0.408317 | -0.20881 | -0.47145 | -0.485697 | -0.154595 | -0.280736 | -0.441912 | -0.384926 | -0.494833 | -0.496103 | -0.276269 | 0.056837 | -0.643104 | 0 | -0.660427 | -0.452783 | -0.665151 | -0.564094 | -0.266015 | -0.356495 | -0.304752 | -0.590826 | -0.194014 | -0.607064 | -0.284096 | -0.516769 | 0 | -0.399849 | 1.726917 | -0.384878 | -0.469634 | -0.38439 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.345269 | -0.469181 | -0.38713 | -0.217309 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 0.518039 | -0.381944 | -0.444888 | -0.427464 | -0.401965 | -0.468287 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 3.826825 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 1.656358 | 18,691 |
LMSD_clean.smiles | train | CO[C@H]1[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H](O)[C@@H]1OC | -0.362889 | -0.366088 | -0.362825 | -0.351951 | -0.01273 | 0.083722 | 0.257136 | 0.32975 | -0.363567 | -0.350393 | -0.356732 | -0.360286 | -0.334897 | -0.34634 | -0.290889 | -0.289434 | 0.477825 | -0.371652 | -0.412778 | -0.168377 | -0.360595 | -0.286203 | -0.273233 | -0.071425 | -0.456616 | -0.54473 | -0.231591 | -0.479161 | -0.310529 | -0.465198 | -0.408317 | -0.573972 | -0.20666 | -0.265106 | -0.135587 | -0.24416 | -0.477862 | -0.384926 | -0.494833 | -0.001215 | -0.218377 | -0.323183 | -0.647226 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.297404 | -0.301159 | 0.171864 | -0.273423 | -0.612136 | -0.284096 | -0.516769 | 0 | -0.373653 | 1.83531 | -0.359473 | -0.4019 | -0.370243 | 4.746359 | 0.595632 | 2.668885 | -0.701582 | -0.649328 | -0.733045 | -0.293152 | -0.39398 | -0.38713 | -0.420309 | 5.646757 | 0.070095 | 2.312128 | 0.174979 | 0.27305 | -0.374567 | 0.512255 | -0.427464 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 1.770103 | 2.336006 | -0.363788 | -0.368013 | -0.249409 | 3.310256 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 23,839 |
LMSD_clean.smiles | train | CCCCCC/C=C\CCCCCCCCCCOCC(=O)COP(=O)(O)O | -0.419294 | -0.424763 | -0.41922 | -0.410636 | -0.01273 | -0.401452 | -0.44008 | -0.399824 | -0.420979 | -0.412514 | -0.41026 | -0.424973 | -0.402687 | -0.389406 | -0.423293 | -0.3878 | 0.523471 | -0.384613 | -0.304985 | -0.048992 | -0.422252 | -0.427061 | -0.398121 | -0.115823 | -0.456616 | -0.54473 | -0.162873 | -0.415965 | -0.335716 | -0.465198 | -0.408317 | -0.070011 | -0.47145 | -0.564809 | -0.645219 | -0.357031 | -0.471394 | -0.384926 | -0.494833 | -0.496103 | -0.276745 | -0.337509 | -0.643104 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.266015 | -0.434097 | -0.389207 | -0.590826 | -0.169618 | -0.607064 | -0.284096 | -0.516769 | 0 | -0.415791 | 1.77492 | -0.425526 | -0.424478 | -0.42683 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.449501 | -0.419047 | -0.428649 | -0.241191 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 0.585731 | -0.418382 | -0.444888 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | -0.286619 | 0.06099 | -0.363788 | -0.368013 | 2.797291 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 2.310552 | 26,548 |
LMSD_clean.smiles | train | CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | -0.293922 | -0.305888 | -0.29386 | -0.276761 | -0.01273 | -0.856113 | -0.857238 | -0.775794 | -0.296007 | -0.258196 | -0.257715 | -0.295461 | -0.238567 | -0.230527 | -0.253077 | -0.228648 | 0.47212 | -0.241992 | -0.117873 | 0.052494 | -0.286513 | -0.362711 | -0.35269 | -0.087725 | -0.456616 | 1.387097 | -0.010266 | -0.383168 | -0.836733 | -0.465198 | -0.408317 | 0.483841 | -0.402775 | -0.491602 | -0.154595 | -0.280736 | -0.441912 | -0.384926 | -0.494833 | -0.496103 | -0.030052 | 0.056837 | -0.54349 | 0 | -0.660427 | -0.452783 | -0.665151 | -0.564094 | -0.266015 | -0.356495 | -0.304752 | -0.590826 | 0.203029 | -0.48451 | -0.284096 | -0.516769 | 0 | -0.399849 | 1.789432 | -0.298501 | -0.469634 | -0.38439 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.345269 | -0.469181 | -0.38713 | -0.02625 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.065358 | -0.271512 | -0.444888 | -0.427464 | -0.401965 | -0.468287 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 3.826825 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 4.273133 | 27,101 |
LMSD_clean.smiles | train | COc1c(O)c(CC=C(C)C)c(O)c2c1O[C@@H](c1ccccc1)CC2=O | -0.442874 | -0.442761 | -0.442813 | -0.438144 | -0.01273 | 0.606218 | 0.556302 | 0.519856 | -0.435134 | -0.435463 | -0.440825 | -0.435948 | -0.440218 | -0.448969 | -0.438455 | -0.424655 | 0.397426 | -0.441758 | -0.449774 | -0.174714 | -0.438744 | -0.402219 | -0.368944 | 0.891586 | -0.419929 | -0.54473 | -0.452917 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | -0.321361 | -0.504994 | -0.577061 | -0.405995 | -0.378982 | -0.508861 | -0.384926 | -0.494833 | -0.496103 | -0.440414 | -0.518544 | -0.261774 | 0 | 1.390626 | -0.423865 | -0.665151 | 2.259987 | -0.567097 | -0.461615 | -0.462511 | -0.590826 | -0.371446 | -0.306238 | -0.284096 | -0.516769 | 0 | -0.430802 | -0.721229 | -0.435688 | -0.424478 | -0.440977 | -0.355713 | -0.029203 | -0.185912 | -0.103632 | -0.649328 | -0.329491 | -0.423443 | -0.419047 | -0.456328 | -0.444191 | -0.297317 | -0.565721 | -0.64443 | -0.329074 | 0.46638 | -0.439592 | -0.444888 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.103424 | -0.286619 | 0.629744 | -0.363788 | -0.368013 | 2.797291 | 1.462006 | 1.206041 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 30,591 |
LMSD_clean.smiles | train | CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC | -0.207763 | -0.229533 | -0.207734 | -0.174062 | -0.01273 | -1.582943 | -1.733515 | -1.845315 | -0.208711 | -0.135581 | -0.144388 | -0.187395 | -0.072172 | -0.090328 | -0.125372 | -0.137765 | 0.440997 | -0.132695 | 0.171268 | 0.168329 | -0.178617 | -0.428568 | -0.398121 | -0.087725 | -0.456616 | -0.54473 | 0.21106 | -0.381612 | -0.836733 | -0.465198 | -0.408317 | 1.505327 | -0.265423 | -0.41621 | -0.645219 | -0.355985 | -0.450789 | -0.384926 | -0.494833 | -0.496103 | 0.414424 | -0.431608 | -0.54349 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.429987 | -0.329275 | -0.590826 | 0.919779 | -0.48451 | -0.284096 | -0.516769 | 0 | -0.428243 | 1.935656 | -0.201962 | -0.469634 | -0.42683 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.397385 | -0.469181 | -0.442488 | 0.224515 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.962043 | -0.138723 | -0.444888 | -0.427464 | -0.368237 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 5.883547 | 1.198498 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 9.506684 | 32,364 |
LMSD_clean.smiles | train | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC | -0.305716 | -0.315857 | -0.305656 | -0.291432 | -0.01273 | -1.026154 | -1.07065 | -1.000715 | -0.308196 | -0.280243 | -0.279509 | -0.303072 | -0.255713 | -0.246187 | -0.295469 | -0.27067 | 0.447222 | -0.256724 | -0.099471 | 0.056525 | -0.29881 | -0.40427 | -0.443983 | -0.087725 | -0.456616 | -0.54473 | 0.279779 | -0.383448 | -0.335716 | -0.465198 | -0.408317 | 0.566436 | -0.334099 | -0.491602 | -0.528408 | -0.303736 | -0.441912 | -0.384926 | -0.494833 | -0.496103 | -0.030052 | -0.431608 | -0.344264 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.266015 | -0.421435 | -0.331935 | -0.590826 | 0.203029 | -0.239403 | -0.284096 | -0.516769 | 0 | -0.392665 | 1.358895 | -0.308663 | -0.424478 | -0.398537 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.397385 | -0.419047 | -0.400969 | -0.050132 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.151961 | -0.280152 | -0.444888 | -0.427464 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 3.826825 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 3.837004 | 33,703 |
LMSD_clean.smiles | train | CC(=O)CCC(C)=O | -0.52855 | -0.530184 | -0.528482 | -0.52067 | -0.01273 | 0.083722 | -0.495912 | -0.972421 | -0.518588 | -0.523186 | -0.52754 | -0.53076 | -0.530412 | -0.536858 | -0.532253 | -0.510605 | 0.516209 | -0.504245 | -0.492785 | -0.161051 | -0.529148 | -0.450805 | -0.409556 | -0.622483 | -0.456616 | -0.54473 | -0.452917 | -0.479161 | -0.836733 | -0.465198 | -0.408317 | -0.623863 | -0.569084 | -0.491602 | -0.645219 | -0.462253 | -0.481162 | -0.384926 | -0.494833 | -0.496103 | -0.456018 | -0.619806 | -0.742717 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.487464 | -0.443473 | -0.590826 | -0.45871 | -0.729618 | -0.284096 | -0.516769 | 0 | -0.467602 | 0.94287 | -0.527146 | -0.469634 | -0.483418 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.501618 | -0.469181 | -0.497847 | -0.456132 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 0.177931 | -0.534847 | -0.444888 | -0.427464 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | -0.286619 | -0.507764 | -0.363788 | -0.368013 | 5.843991 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 35,839 |
LMSD_clean.smiles | train | CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC | -0.326428 | -0.33734 | -0.32636 | -0.309771 | -0.01273 | -0.851469 | -0.920718 | -0.923626 | -0.332232 | -0.304125 | -0.303117 | -0.329327 | -0.277457 | -0.267899 | -0.308616 | -0.27875 | 0.522434 | -0.277811 | -0.138682 | 0.011695 | -0.324822 | -0.378674 | -0.405103 | -0.622483 | -0.456616 | -0.54473 | 0.058453 | -0.385285 | -0.335716 | -0.465198 | -0.408317 | 0.540046 | -0.574463 | -0.489417 | -0.177975 | -0.275505 | -0.470503 | -0.384926 | -0.494833 | -0.496103 | -0.030862 | -0.14931 | -0.742717 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.266015 | -0.364818 | -0.333562 | -0.590826 | 0.176559 | -0.729618 | -0.284096 | -0.516769 | 0 | -0.38177 | 2.277616 | -0.334068 | -0.4019 | -0.38439 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.345269 | -0.39398 | -0.38713 | -0.050132 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 0.915872 | -0.314652 | 0.193207 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 1.770103 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 4.709263 | 47,188 |
LMSD_clean.smiles | train | CC[C@@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O | -0.434996 | -0.438159 | -0.434935 | -0.425307 | -0.01273 | 0.419152 | 0.329157 | 0.351764 | -0.426798 | -0.426897 | -0.432357 | -0.430385 | -0.421301 | -0.430536 | -0.432538 | -0.419233 | 0.447741 | -0.410868 | -0.379912 | -0.135429 | -0.430603 | -0.423232 | -0.449701 | -0.622483 | -0.456616 | -0.54473 | -0.231591 | -0.414128 | -0.836733 | -0.465198 | -0.408317 | -0.223717 | -0.47145 | -0.352629 | -0.42938 | -0.376593 | -0.480271 | -0.384926 | -0.494833 | -0.291182 | -0.360437 | -0.619806 | -0.344264 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.425385 | -0.443473 | -0.275015 | -0.354905 | -0.239403 | -0.284096 | -0.516769 | 0 | -0.414235 | 0.413384 | -0.430607 | -0.4019 | -0.440977 | 0.919805 | -0.654037 | -0.185912 | -0.701582 | -0.649328 | -0.733045 | -0.449501 | -0.39398 | -0.456328 | -0.348662 | 1.188702 | -0.565721 | -0.053119 | -0.665109 | 0.403317 | -0.428362 | 0.193207 | -0.140258 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | -0.286619 | -0.507764 | -0.363788 | -0.368013 | 2.797291 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 47,354 |
LMSD_clean.smiles | train | CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)[C@@H]1O | 0.24514 | 0.199942 | 0.245127 | 0.310087 | -0.01273 | -1.663306 | -1.793827 | -1.904696 | 0.241479 | 0.411744 | 0.396648 | 0.277555 | 0.530091 | 0.496545 | 0.503175 | 0.438196 | 0.346593 | 0.367636 | 0.718789 | 0.340386 | 0.306912 | -0.240897 | -0.274498 | 1.516547 | -0.376344 | -0.54473 | 0.653711 | -0.446645 | 1.268084 | -0.465198 | -0.408317 | 4.363818 | -0.070155 | -0.305242 | -0.528408 | -0.084274 | -0.393609 | -0.384926 | -0.494833 | 0.323582 | 1.509439 | -0.431608 | -0.360754 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.245036 | -0.129342 | 0.672419 | 2.457568 | -0.25969 | -0.284096 | -0.516769 | 0 | -0.304274 | 2.010002 | 0.255327 | -0.4019 | -0.285362 | -0.355713 | 0.595632 | 0.385047 | -0.701582 | -0.649328 | -0.733045 | -0.136804 | -0.39398 | -0.304092 | 0.905163 | -0.297317 | 0.705911 | 0.538193 | -0.497091 | 3.836782 | 0.391113 | 0.512255 | -0.427464 | -0.300782 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 9.996991 | 4.042269 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 17.575075 | 47,995 |
LMSD_clean.smiles | train | CCCC/C=C\C=C/C/C=C/C=C/C#CCCCCCCC(=O)CCCOC(C)=O | -0.422116 | -0.427408 | -0.422063 | -0.410636 | -0.01273 | -0.293636 | -0.05298 | 0.214001 | -0.41283 | -0.400165 | -0.405932 | -0.411956 | -0.394471 | -0.404391 | -0.424385 | -0.411762 | 0.429067 | -0.383544 | -0.268829 | -0.047884 | -0.410834 | -0.474152 | -0.449701 | -0.622483 | -0.456616 | -0.54473 | -0.231591 | -0.414128 | -0.836733 | -0.465198 | -0.408317 | 0.002888 | -0.438956 | -0.334914 | -0.528408 | -0.435767 | -0.480271 | -0.384926 | -0.494833 | -0.496103 | -0.291874 | -0.525707 | -0.344264 | 0 | 0.395587 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.472247 | -0.41501 | -0.27488 | -0.194014 | -0.239403 | -0.284096 | -0.516769 | 0 | -0.459486 | 0.457508 | -0.415364 | -0.469634 | -0.469271 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.47556 | -0.469181 | -0.484007 | -0.288956 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 0.699249 | -0.39897 | -0.444888 | -0.427464 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 1.770103 | 0.06099 | -0.363788 | -0.368013 | 2.797291 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 1.002164 | 49,823 |
LMSD_clean.smiles | train | CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC | -0.310718 | -0.320459 | -0.310657 | -0.296934 | -0.01273 | -1.003069 | -1.043063 | -0.940356 | -0.313003 | -0.286544 | -0.285738 | -0.308453 | -0.263422 | -0.253699 | -0.302858 | -0.277441 | 0.447222 | -0.262664 | -0.110535 | 0.045239 | -0.304387 | -0.40427 | -0.443983 | -0.087725 | -0.456616 | -0.54473 | 0.279779 | -0.383448 | -0.335716 | -0.465198 | -0.408317 | 0.38137 | -0.231086 | -0.491602 | -0.528408 | -0.303736 | -0.441912 | -0.384926 | -0.494833 | -0.496103 | -0.046467 | -0.431608 | -0.344264 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.266015 | -0.421435 | -0.331935 | -0.590826 | 0.176559 | -0.239403 | -0.284096 | -0.516769 | 0 | -0.392665 | 1.333528 | -0.313744 | -0.424478 | -0.398537 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.397385 | -0.419047 | -0.400969 | -0.062073 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.11864 | -0.286656 | -0.444888 | -0.427464 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 3.826825 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 3.618939 | 51,422 |
LMSD_clean.smiles | train | CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC | -0.262786 | -0.280157 | -0.262747 | -0.234581 | -0.01273 | -1.438082 | -1.527426 | -1.53751 | -0.26159 | -0.204894 | -0.212905 | -0.246593 | -0.156973 | -0.172962 | -0.203763 | -0.209597 | 0.440997 | -0.198036 | 0.04661 | 0.106676 | -0.23997 | -0.428568 | -0.398121 | -0.087725 | -0.456616 | -0.54473 | 0.21106 | -0.381612 | -0.836733 | -0.465198 | -0.408317 | 1.135195 | -0.368437 | -0.41621 | -0.645219 | -0.355985 | -0.450789 | -0.384926 | -0.494833 | -0.496103 | 0.233865 | -0.431608 | -0.54349 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.429987 | -0.329275 | -0.590826 | 0.628614 | -0.48451 | -0.284096 | -0.516769 | 0 | -0.428243 | 1.842996 | -0.257853 | -0.469634 | -0.42683 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.397385 | -0.469181 | -0.442488 | 0.093162 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.595516 | -0.210265 | -0.444888 | -0.427464 | -0.368237 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 5.883547 | 1.198498 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 7.107973 | 52,546 |
LMSD_clean.smiles | train | O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.288016 | -0.281775 | -0.287936 | -0.287764 | -0.01273 | -0.684471 | -0.467996 | -0.2624 | -0.287339 | -0.314993 | -0.321739 | -0.284231 | -0.314303 | -0.326272 | -0.311486 | -0.308308 | 0.25582 | -0.310264 | -0.345977 | -0.143817 | -0.297512 | -0.066884 | 0.050953 | 2.448037 | -0.345152 | -0.54473 | -0.231591 | -0.446645 | -0.310529 | -0.465198 | -0.408317 | -0.58015 | -0.418682 | -0.363258 | -0.528408 | 0.010711 | -0.426331 | -0.384926 | -0.494833 | -0.496103 | -0.367252 | -0.431608 | -0.165682 | 0 | 3.938806 | -0.419496 | -0.665151 | 4.378048 | -0.567097 | -0.195573 | -0.358431 | -0.590826 | -0.545799 | -0.086004 | -0.284096 | 1.136802 | 0 | -0.201998 | -0.513216 | -0.283258 | -0.198697 | -0.228774 | -0.355713 | 0.595632 | 0.385047 | 0.195343 | -0.144536 | 0.074062 | -0.032571 | -0.168378 | -0.248733 | -0.372544 | -0.297317 | 0.705911 | 0.538193 | 0.174979 | 0.008483 | -0.318349 | 1.469397 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | 0.195769 | 1.770103 | 2.336006 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | 4.333281 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 54,788 |
LMSD_clean.smiles | train | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC | -0.267497 | -0.276336 | -0.267453 | -0.251086 | -0.01273 | -1.066911 | -1.066127 | -1.095952 | -0.257906 | -0.229286 | -0.237016 | -0.25136 | -0.226441 | -0.240654 | -0.263062 | -0.263936 | 0.313396 | -0.212648 | -0.049425 | 0.073138 | -0.248228 | -0.336566 | -0.398552 | 0.463333 | -0.456616 | -0.54473 | -0.010266 | -0.414128 | -0.836733 | -0.465198 | -0.408317 | 0.43912 | -0.16241 | -0.491602 | 0.067754 | -0.275878 | -0.450789 | -0.384926 | -0.494833 | -0.496103 | -0.194531 | 0.056837 | 0.35303 | 0 | -0.660427 | -0.451438 | -0.665151 | -0.564094 | -0.567097 | -0.329033 | -0.300812 | -0.590826 | -0.088136 | 0.618474 | -0.284096 | -0.516769 | 0 | -0.399849 | 0.298832 | -0.257853 | -0.469634 | -0.38439 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.345269 | -0.469181 | -0.400969 | -0.038191 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.007471 | -0.225502 | -0.444888 | -0.140258 | -0.368237 | -0.468287 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 3.826825 | 1.767252 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | -0.088159 | 59,019 |
LMSD_clean.smiles | train | CCCCCC(=O)/C=C/C=C/[C@H](O)[C@@H](O)CCCCCC(=O)O | -0.452848 | -0.456568 | -0.452782 | -0.441812 | -0.01273 | -0.014719 | 0.132802 | 0.219578 | -0.444263 | -0.445164 | -0.450414 | -0.451731 | -0.440821 | -0.449556 | -0.455131 | -0.439936 | 0.474713 | -0.419897 | -0.369342 | -0.108307 | -0.450823 | -0.423232 | -0.489846 | -0.115823 | -0.456616 | -0.54473 | -0.231591 | -0.414128 | -0.836733 | -0.465198 | -0.408317 | -0.257561 | -0.507632 | -0.491602 | -0.42938 | -0.376593 | -0.480271 | -0.384926 | -0.494833 | -0.496103 | -0.327608 | -0.619806 | -0.54349 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.425385 | -0.443473 | -0.590826 | -0.301966 | -0.48451 | -0.284096 | -0.516769 | 0 | -0.414235 | 0.94287 | -0.450931 | -0.4019 | -0.440977 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.449501 | -0.39398 | -0.456328 | -0.324779 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 0.35393 | -0.450937 | 0.193207 | -0.140258 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | -0.286619 | -0.507764 | -0.363788 | -0.368013 | 2.797291 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 0.566035 | 66,328 |
LMSD_clean.smiles | train | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC | 0.39286 | 0.381452 | 0.392974 | 0.429291 | -0.01273 | -1.51092 | -1.508687 | -1.439612 | 0.363511 | 0.381442 | 0.366694 | 0.386905 | 0.446937 | 0.415516 | 0.44917 | 0.38871 | 0.262045 | 0.403734 | 0.389023 | 0.080149 | 0.373883 | 0.918645 | 1.288458 | 4.888096 | -0.268151 | 0.884406 | -0.231591 | -0.316579 | -0.310529 | -0.465198 | -0.408317 | 1.044008 | -0.503098 | -0.166415 | 1.177101 | 1.141398 | -0.366506 | -0.384926 | -0.314381 | -0.496103 | 1.115199 | 0.415285 | -0.643104 | 0 | -0.660427 | -0.315836 | -0.665151 | -0.564094 | -0.567097 | 0.890797 | 0.297947 | -0.590826 | 0.610438 | -0.607064 | -0.284096 | -0.516769 | 0 | 0.393139 | 2.110146 | 0.37727 | 0.365753 | 0.407834 | -0.355713 | 6.219141 | 5.523683 | -0.701582 | -0.649328 | -0.733045 | 0.983697 | 0.458296 | 0.374052 | 0.451398 | -0.297317 | 6.428253 | 5.859998 | 1.015068 | -0.727971 | 0.31356 | 9.445585 | -0.140258 | -0.267054 | -0.801809 | -0.279413 | -0.453344 | -0.27174 | -0.272316 | -0.505664 | -0.701811 | -0.286619 | 12.004826 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 6.889909 | 68,925 |
LMSD_clean.smiles | train | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCC | -0.345678 | -0.35532 | -0.345632 | -0.32811 | -0.01273 | -0.97288 | -0.921473 | -0.76934 | -0.339614 | -0.312717 | -0.319489 | -0.331556 | -0.293301 | -0.305807 | -0.337054 | -0.331737 | 0.412469 | -0.296344 | -0.121674 | 0.015991 | -0.329976 | -0.426789 | -0.443983 | -0.087725 | -0.456616 | -0.54473 | -0.010266 | -0.414128 | -0.836733 | -0.465198 | -0.408317 | 0.325166 | -0.231086 | -0.491602 | -0.528408 | -0.380727 | -0.47938 | -0.384926 | -0.494833 | -0.496103 | -0.128539 | -0.431608 | -0.145037 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.431919 | -0.386548 | -0.590826 | 0.044211 | 0.005705 | -0.284096 | -0.516769 | 0 | -0.43358 | 0.870066 | -0.339149 | -0.447056 | -0.440977 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.423443 | -0.444114 | -0.456328 | -0.121779 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.037059 | -0.308793 | -0.12584 | -0.427464 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 3.826825 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 2.092487 | 69,067 |
LMSD_clean.smiles | train | Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1ccc(O)c(c1)C(=O)OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O | -0.367234 | -0.363032 | -0.367166 | -0.366622 | -0.01273 | -0.358063 | -0.047896 | 0.2359 | -0.364992 | -0.377739 | -0.383764 | -0.359605 | -0.37349 | -0.383946 | -0.364626 | -0.357003 | 0.324289 | -0.388404 | -0.417671 | -0.166211 | -0.368615 | -0.258353 | 0.044666 | -0.115823 | -0.41648 | -0.54473 | -0.231591 | -0.446645 | -0.310529 | -0.465198 | -0.408317 | -0.536438 | -0.416838 | -0.440506 | -0.531697 | -0.184986 | -0.480271 | -0.384926 | -0.494833 | -0.496103 | -0.39603 | -0.525707 | -0.212204 | 0 | 2.895728 | -0.423865 | -0.665151 | 2.966008 | -0.567097 | -0.334833 | -0.444166 | -0.406082 | -0.385831 | -0.301361 | -0.284096 | 0.131796 | 0 | -0.328403 | -0.613636 | -0.359473 | -0.334166 | -0.341949 | -0.355713 | 1.220466 | 0.956007 | 0.195343 | -0.649328 | -0.127715 | -0.241036 | -0.318779 | -0.35945 | -0.491956 | -0.297317 | 0.070095 | -0.053119 | 0.174979 | 0.254593 | -0.383608 | 0.512255 | -0.427464 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | 0.195769 | 1.770103 | 1.767252 | -0.363788 | -0.368013 | 2.797291 | -0.386244 | 1.987851 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 70,781 |
LMSD_clean.smiles | train | C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(CO)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C | -0.399247 | -0.407472 | -0.399194 | -0.383127 | -0.01273 | -0.182648 | -0.05911 | 0.05556 | -0.393631 | -0.367173 | -0.373319 | -0.400615 | -0.348528 | -0.359622 | -0.264471 | -0.265227 | 0.542145 | -0.396446 | -0.443343 | -0.175241 | -0.390184 | -0.398661 | -0.489846 | -0.622483 | -0.456616 | -0.54473 | -0.452917 | -0.479161 | -0.836733 | -0.465198 | -0.408317 | -0.424301 | 0.051059 | -0.501228 | -0.330352 | -0.401657 | -0.53656 | -0.384926 | -0.494833 | 0.382506 | -0.19196 | -0.525707 | -0.742717 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.412926 | -0.501092 | 0.763229 | -0.106313 | -0.729618 | -0.284096 | -0.516769 | 0 | -0.426467 | 2.398957 | -0.39504 | -0.379322 | -0.455124 | 6.021877 | -0.654037 | 2.097926 | -0.701582 | -0.649328 | -0.733045 | -0.449501 | -0.368913 | -0.470168 | -0.420309 | 7.132775 | -0.565721 | 2.312128 | 0.006962 | 0.55054 | -0.38777 | 0.831302 | -0.427464 | -0.46942 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | -0.286619 | -0.507764 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 83,489 |
LMSD_clean.smiles | train | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/[C@H](O)CCCCCCCCCCCCC | -0.197407 | -0.219564 | -0.197376 | -0.163059 | -0.01273 | -1.262528 | -1.288119 | -1.245411 | -0.197987 | -0.129172 | -0.138053 | -0.177593 | -0.064352 | -0.082708 | -0.113391 | -0.126786 | 0.448778 | -0.119924 | 0.176428 | 0.161939 | -0.168786 | -0.374858 | -0.489846 | -0.622483 | -0.418923 | -0.54473 | -0.231591 | -0.414128 | -0.836733 | -0.465198 | -0.408317 | 1.635533 | -0.334099 | -0.491602 | -0.088937 | -0.350106 | -0.479677 | -0.384926 | -0.458742 | -0.496103 | 0.41136 | -0.431608 | -0.443877 | 0 | -0.660427 | -0.45011 | -0.665151 | -0.564094 | -0.567097 | -0.381974 | -0.41501 | -0.590826 | 0.864767 | -0.361957 | -0.284096 | -0.516769 | 0 | -0.39554 | 1.877373 | -0.1918 | -0.379322 | -0.412684 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.397385 | -0.368913 | -0.428649 | 0.236457 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.781825 | -0.125989 | 0.512255 | -0.427464 | -0.401965 | -0.801809 | -0.425201 | -0.453344 | -0.27174 | -0.423203 | -0.505664 | -0.701811 | 1.770103 | 0.06099 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 9.28862 | 85,158 |
LMSD_clean.smiles | train | CCCCCC=O | -0.533537 | -0.536314 | -0.53347 | -0.524337 | -0.01273 | 1.054072 | 0.899882 | 0.562141 | -0.525614 | -0.526899 | -0.53121 | -0.533038 | -0.526778 | -0.533317 | -0.537137 | -0.515081 | 0.533327 | -0.508225 | -0.466325 | -0.159017 | -0.532795 | -0.473874 | -0.44621 | -0.622483 | -0.456616 | -0.54473 | -0.452917 | -0.479161 | -0.836733 | -0.465198 | -0.408317 | -0.481439 | -0.608801 | -0.566994 | -0.645219 | -0.489062 | -0.506452 | -0.384926 | -0.494833 | -0.496103 | -0.440889 | -0.619806 | -0.742717 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.499292 | -0.472283 | -0.590826 | -0.434313 | -0.729618 | -0.284096 | -0.516769 | 0 | -0.482612 | 1.670913 | -0.532227 | -0.469634 | -0.497565 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.527676 | -0.469181 | -0.511687 | -0.444191 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 0.248057 | -0.535397 | -0.444888 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | -0.286619 | -0.507764 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 0.34797 | 87,232 |
LMSD_clean.smiles | train | CCCCCCCCCCCCCC/C=C/[C@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC | -0.30034 | -0.311626 | -0.300284 | -0.278595 | -0.01273 | -0.599794 | -0.532782 | -0.436989 | -0.297375 | -0.27046 | -0.277717 | -0.293672 | -0.243373 | -0.257154 | -0.26516 | -0.265858 | 0.465895 | -0.254469 | -0.158458 | -0.047271 | -0.29009 | -0.278354 | -0.32036 | 0.463333 | -0.456616 | 0.914057 | -0.452917 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | 0.521515 | -0.400085 | -0.642385 | -0.196857 | -0.264768 | -0.508267 | -0.384926 | -0.458742 | -0.496103 | 0.031538 | -0.431608 | -0.448 | 0 | -0.660427 | -0.45011 | -0.665151 | -0.564094 | -0.567097 | -0.292247 | -0.415357 | -0.590826 | 0.125693 | -0.367028 | -0.284096 | -0.516769 | 0 | -0.349067 | 1.687845 | -0.298501 | -0.311588 | -0.370243 | -0.355713 | -0.029203 | -0.185912 | -0.701582 | -0.649328 | -0.733045 | -0.319211 | -0.293713 | -0.38713 | -0.097897 | -0.297317 | 0.070095 | -0.053119 | -0.665109 | 0.702016 | -0.277564 | 1.469397 | -0.427464 | -0.435692 | -0.801809 | -0.425201 | -0.453344 | -0.27174 | -0.423203 | -0.505664 | -0.701811 | -0.286619 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 3.837004 | 90,703 |
LMSD_clean.smiles | train | CCCCC(=O)OC/C=C(/C)CCC=C(C)C | -0.484251 | -0.488765 | -0.48419 | -0.472988 | -0.01273 | 0.350093 | 0.40068 | 0.357353 | -0.474215 | -0.465414 | -0.470431 | -0.483059 | -0.47044 | -0.478419 | -0.476588 | -0.459598 | 0.49598 | -0.453101 | -0.415376 | -0.124821 | -0.479325 | -0.474152 | -0.443983 | -0.622483 | -0.456616 | -0.54473 | -0.231591 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | -0.403608 | -0.39655 | -0.566994 | -0.645219 | -0.462576 | -0.50797 | -0.384926 | -0.494833 | -0.496103 | -0.371375 | -0.525707 | -0.551736 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.485202 | -0.44382 | -0.590826 | -0.322216 | -0.494654 | -0.284096 | -0.516769 | 0 | -0.474496 | 0.94287 | -0.481417 | -0.469634 | -0.483418 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.501618 | -0.469181 | -0.497847 | -0.396426 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 0.474144 | -0.475247 | -0.444888 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 1.770103 | 0.06099 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | -0.088159 | 90,850 |
LMSD_clean.smiles | train | CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCC | -0.287194 | -0.29441 | -0.287121 | -0.274927 | -0.01273 | -0.880637 | -0.886734 | -0.788342 | -0.291103 | -0.277892 | -0.277185 | -0.29071 | -0.25788 | -0.248822 | -0.285073 | -0.258054 | 0.450334 | -0.250313 | -0.174555 | -0.046835 | -0.288956 | -0.304962 | -0.189755 | -0.087725 | -0.456616 | -0.54473 | 0.279779 | -0.352768 | -0.335716 | -0.465198 | -0.408317 | 0.201274 | -0.334099 | -0.491602 | -0.528408 | -0.163035 | -0.441912 | -0.384926 | -0.494833 | -0.496103 | -0.034912 | -0.431608 | -0.443877 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.266015 | -0.293164 | -0.304752 | -0.590826 | 0.044211 | -0.361957 | -0.284096 | -0.516769 | 0 | -0.313392 | 1.525305 | -0.29342 | -0.334166 | -0.327802 | 0.919805 | -0.654037 | -0.185912 | -0.701582 | -0.649328 | -0.733045 | -0.241036 | -0.318779 | -0.331771 | -0.109838 | 1.188702 | -0.565721 | -0.053119 | -0.665109 | 0.666304 | -0.286003 | 1.15035 | -0.427464 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 3.826825 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 2.746681 | 91,331 |
LMSD_clean.smiles | train | COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1O | -0.383664 | -0.379913 | -0.383588 | -0.381293 | -0.01273 | -0.038664 | 0.042789 | 0.071873 | -0.378474 | -0.393916 | -0.399755 | -0.382282 | -0.40251 | -0.412224 | -0.401765 | -0.391035 | 0.332588 | -0.394118 | -0.42038 | -0.165209 | -0.389898 | -0.237099 | -0.249137 | 1.424328 | -0.308466 | -0.54473 | -0.231591 | -0.414128 | -0.836733 | -0.465198 | -0.408317 | -0.623863 | -0.541227 | -0.353304 | -0.411597 | -0.187096 | -0.455432 | -0.384926 | -0.494833 | -0.496103 | -0.410349 | -0.518544 | -0.460004 | 0 | 3.426042 | -0.389589 | -0.665151 | 3.672028 | -0.567097 | -0.346661 | -0.415357 | -0.590826 | -0.511649 | -0.392 | -0.284096 | 0.782643 | 0 | -0.316848 | -0.513216 | -0.379797 | -0.334166 | -0.327802 | -0.355713 | -0.029203 | -0.185912 | -0.103632 | -0.144536 | -0.127715 | -0.214978 | -0.318779 | -0.345611 | -0.43225 | -0.297317 | 0.070095 | -0.053119 | -0.161056 | 0.18848 | -0.403749 | 0.193207 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.103424 | 1.770103 | 1.767252 | -0.363788 | -0.368013 | -0.249409 | 1.462006 | 2.769661 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 92,534 |
LMSD_clean.smiles | train | CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC | -0.377098 | -0.387535 | -0.377044 | -0.357452 | -0.01273 | -0.869603 | -0.886734 | -0.812094 | -0.373264 | -0.345262 | -0.35166 | -0.369227 | -0.32027 | -0.332086 | -0.350566 | -0.344119 | 0.4799 | -0.330202 | -0.18604 | -0.023413 | -0.365997 | -0.426789 | -0.443983 | -0.087725 | -0.456616 | -0.54473 | -0.010266 | -0.414128 | -0.836733 | -0.465198 | -0.408317 | 0.350011 | -0.47145 | -0.491602 | -0.528408 | -0.380727 | -0.47938 | -0.384926 | -0.494833 | -0.496103 | -0.079296 | -0.431608 | -0.643104 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.431919 | -0.386548 | -0.590826 | 0.12362 | -0.607064 | -0.284096 | -0.516769 | 0 | -0.43358 | 1.869471 | -0.374716 | -0.447056 | -0.440977 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.423443 | -0.444114 | -0.456328 | -0.145661 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 0.89948 | -0.353658 | -0.12584 | -0.427464 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 3.826825 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 3.837004 | 98,241 |
LMSD_clean.smiles | train | CCCCCCCCCCCC(O)C(O)CCCCC(=O)O | -0.456396 | -0.462698 | -0.456332 | -0.441812 | -0.01273 | -0.533773 | -0.673558 | -0.695492 | -0.450179 | -0.442331 | -0.447614 | -0.45597 | -0.429588 | -0.43861 | -0.441526 | -0.427469 | 0.518803 | -0.420788 | -0.356316 | -0.105621 | -0.453262 | -0.423232 | -0.489846 | -0.622483 | -0.456616 | -0.54473 | -0.231591 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | -0.111308 | -0.540126 | -0.566994 | -0.42938 | -0.403402 | -0.50797 | -0.384926 | -0.494833 | -0.496103 | -0.245536 | -0.619806 | -0.742717 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.438339 | -0.472283 | -0.590826 | -0.169618 | -0.729618 | -0.284096 | -0.516769 | 0 | -0.429245 | 2.156276 | -0.456012 | -0.4019 | -0.455124 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.47556 | -0.39398 | -0.470168 | -0.300897 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 0.462323 | -0.451221 | 0.193207 | -0.140258 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | -0.286619 | -0.507764 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 1.656358 | 99,284 |
LMSD_clean.smiles | train | CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1 | -0.332063 | -0.346098 | -0.332027 | -0.309771 | -0.01273 | -0.435145 | -0.300501 | -0.197506 | -0.328209 | -0.274499 | -0.281711 | -0.321197 | -0.236615 | -0.250569 | -0.198945 | -0.205183 | 0.49598 | -0.311838 | -0.307875 | -0.129266 | -0.309948 | -0.474152 | -0.447475 | -0.622483 | -0.456616 | -0.54473 | -0.231591 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | 0.544603 | -0.088982 | -0.491602 | -0.645219 | -0.462576 | -0.50797 | -0.384926 | -0.494833 | 0.408628 | 0.009205 | -0.619806 | -0.547613 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.486329 | -0.44382 | 0.803486 | 0.266334 | -0.489582 | -0.284096 | -0.516769 | 0 | -0.474496 | 1.924146 | -0.323906 | -0.469634 | -0.483418 | 4.746359 | -0.654037 | 1.526966 | -0.701582 | -0.649328 | -0.733045 | -0.501618 | -0.469181 | -0.497847 | -0.241191 | 4.160738 | -0.565721 | 1.129505 | -0.161056 | 1.312124 | -0.286459 | -0.444888 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 1.770103 | 0.06099 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 2.746681 | 5,440 |
LMSD_clean.smiles | train | CC(C)CC(C)CC(C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C | -0.47853 | -0.484162 | -0.478469 | -0.465653 | -0.01273 | 0.083722 | -0.01824 | -0.170785 | -0.468954 | -0.454826 | -0.459966 | -0.480372 | -0.4549 | -0.463276 | -0.429649 | -0.416586 | 0.522953 | -0.455613 | -0.45589 | -0.167508 | -0.47342 | -0.474152 | -0.447475 | -0.622483 | -0.456616 | -0.54473 | -0.231591 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | -0.374411 | -0.376505 | -0.642385 | -0.540589 | -0.462576 | -0.50797 | -0.384926 | -0.494833 | 0.0162 | -0.353199 | -0.619806 | -0.742717 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.486329 | -0.44382 | 0.198702 | -0.318069 | -0.729618 | -0.284096 | -0.516769 | 0 | -0.474496 | 2.12594 | -0.476336 | -0.469634 | -0.483418 | -0.355713 | -0.029203 | -0.185912 | -0.701582 | -0.649328 | -0.733045 | -0.501618 | -0.469181 | -0.497847 | -0.408368 | -0.297317 | 0.070095 | -0.053119 | -0.665109 | 0.46304 | -0.47198 | -0.444888 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 1.770103 | 0.06099 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 7,527 |
LMSD_clean.smiles | train | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6[C@H](O)[C@H](O)[C@H](C)O[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC | 0.080891 | 0.068647 | 0.080979 | 0.112026 | -0.01273 | -1.42571 | -1.383016 | -1.259993 | 0.062927 | 0.089437 | 0.078045 | 0.08157 | 0.143709 | 0.120037 | 0.134019 | 0.099925 | 0.38394 | 0.104401 | 0.133824 | 0.008373 | 0.075269 | 0.390299 | 0.653319 | 3.234922 | -0.343537 | -0.54473 | -0.452917 | -0.381612 | -0.836733 | -0.465198 | -0.408317 | 0.858942 | -0.503098 | -0.4044 | 0.495117 | 0.506437 | -0.451682 | -0.384926 | -0.386562 | -0.496103 | 0.669734 | 0.038888 | -0.643104 | 0 | -0.660427 | -0.382973 | -0.665151 | -0.564094 | -0.567097 | 0.367101 | -0.016184 | -0.590826 | 0.421005 | -0.607064 | -0.284096 | -0.516769 | 0 | 0.048552 | 2.144988 | 0.072411 | 0.049661 | 0.054163 | -0.355713 | 3.719804 | 3.239845 | -0.701582 | -0.649328 | -0.733045 | 0.410418 | 0.107359 | 0.02806 | 0.200633 | -0.297317 | 3.88499 | 3.494752 | 0.342997 | -0.074592 | 0.046759 | 5.936062 | -0.427464 | -0.368237 | -0.801809 | -0.352307 | -0.453344 | -0.27174 | -0.347759 | -0.505664 | -0.701811 | -0.286619 | 7.454793 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 6.01765 | 12,699 |
LMSD_clean.smiles | train | C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 | -0.108774 | -0.110039 | -0.108678 | -0.093371 | -0.01273 | -1.213711 | -1.238034 | -1.22282 | -0.123243 | -0.132789 | -0.141628 | -0.116605 | -0.101826 | -0.119224 | -0.036568 | -0.056391 | 0.445147 | -0.13329 | -0.219792 | -0.118131 | -0.125545 | 0.267969 | 0.484696 | 2.667564 | -0.41648 | -0.54473 | -0.231591 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | -0.4803 | -0.180391 | -0.642385 | 0.250412 | 0.399846 | -0.50797 | -0.384926 | -0.494833 | -0.009922 | 0.144189 | -0.055211 | -0.643104 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | 0.242811 | -0.130728 | 0.158445 | -0.273423 | -0.607064 | -0.284096 | -0.516769 | 0 | -0.029436 | 2.164943 | -0.115586 | -0.018073 | -0.044865 | 4.746359 | 3.094969 | 4.952723 | -0.701582 | -0.649328 | -0.733045 | 0.306185 | 0.032158 | -0.068818 | -0.277014 | 5.646757 | 3.249174 | 5.268687 | 0.84705 | -0.711256 | -0.177469 | 5.936062 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 1.770103 | 6.317285 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 17,209 |
LMSD_clean.smiles | train | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCC | -0.268623 | -0.276001 | -0.268554 | -0.256588 | -0.01273 | -0.970278 | -0.967593 | -0.834208 | -0.271874 | -0.257312 | -0.256842 | -0.269183 | -0.237841 | -0.229296 | -0.270776 | -0.244953 | 0.423361 | -0.229649 | -0.139203 | -0.029953 | -0.267855 | -0.304962 | -0.189755 | -0.087725 | -0.456616 | -0.54473 | 0.279779 | -0.352768 | -0.335716 | -0.465198 | -0.408317 | 0.237602 | -0.231086 | -0.491602 | -0.528408 | -0.163035 | -0.441912 | -0.384926 | -0.494833 | -0.496103 | -0.034912 | -0.431608 | -0.24465 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.266015 | -0.293164 | -0.304752 | -0.590826 | 0.044211 | -0.116849 | -0.284096 | -0.516769 | 0 | -0.313392 | 1.207613 | -0.273096 | -0.334166 | -0.327802 | 0.919805 | -0.654037 | -0.185912 | -0.701582 | -0.649328 | -0.733045 | -0.241036 | -0.318779 | -0.331771 | -0.085955 | 1.188702 | -0.565721 | -0.053119 | -0.665109 | 0.76132 | -0.260253 | 1.15035 | -0.427464 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 3.826825 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 2.310552 | 20,582 |
LMSD_clean.smiles | train | CCC(C)(C)CC(=O)O | -0.522829 | -0.525582 | -0.522761 | -0.513334 | -0.01273 | 1.341583 | 0.676555 | -0.028271 | -0.512316 | -0.513928 | -0.518388 | -0.526979 | -0.521467 | -0.528142 | -0.508309 | -0.488665 | 0.522953 | -0.497533 | -0.498537 | -0.169278 | -0.523016 | -0.472373 | -0.489846 | -0.622483 | -0.456616 | -0.54473 | -0.231591 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | -0.427925 | -0.61418 | -0.642385 | -0.531697 | -0.460509 | -0.50797 | -0.384926 | -0.494833 | -0.40235 | -0.438318 | -0.619806 | -0.742717 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.488563 | -0.472283 | -0.44634 | -0.430167 | -0.729618 | -0.284096 | -0.516769 | 0 | -0.464823 | 1.77492 | -0.522065 | -0.447056 | -0.483418 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.527676 | -0.444114 | -0.497847 | -0.456132 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 0.259306 | -0.526777 | -0.444888 | -0.140258 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | -0.286619 | -0.507764 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 20,917 |
LMSD_clean.smiles | train | CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O | -0.405781 | -0.402906 | -0.405712 | -0.4033 | -0.01273 | 0.152333 | 0.297576 | 0.412224 | -0.402139 | -0.414289 | -0.419894 | -0.400372 | -0.415166 | -0.424557 | -0.416715 | -0.404734 | 0.37201 | -0.412749 | -0.425973 | -0.165074 | -0.408359 | -0.309032 | -0.112445 | -0.146876 | -0.41648 | -0.54473 | -0.231591 | -0.414128 | -0.836733 | -0.465198 | -0.408317 | -0.536438 | -0.483618 | -0.489859 | -0.451626 | -0.27069 | -0.455432 | -0.384926 | -0.494833 | -0.496103 | -0.428049 | -0.525707 | -0.25948 | 0 | 1.357439 | -0.419496 | -0.665151 | 0.847946 | -0.567097 | -0.370665 | -0.415357 | -0.590826 | -0.540192 | -0.145297 | -0.284096 | 0.771172 | 0 | -0.360542 | -0.639832 | -0.400121 | -0.379322 | -0.370243 | -0.355713 | -0.029203 | -0.185912 | -0.103632 | -0.144536 | -0.127715 | -0.293152 | -0.368913 | -0.38713 | -0.43225 | -0.297317 | 0.070095 | -0.053119 | -0.161056 | 0.175411 | -0.418025 | 0.512255 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.103424 | 1.770103 | 1.198498 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | 0.424231 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 25,656 |
LMSD_clean.smiles | train | C=CC(=O)C#CC#CC(O)/C=C\CCCCCCC | -0.477122 | -0.47956 | -0.477064 | -0.46932 | -0.01273 | 0.679551 | 0.676555 | 0.706797 | -0.465709 | -0.466298 | -0.471305 | -0.470744 | -0.466972 | -0.475039 | -0.486568 | -0.468743 | 0.458633 | -0.445498 | -0.38617 | -0.117061 | -0.470204 | -0.472373 | -0.447475 | -0.622483 | -0.419714 | -0.54473 | -0.452917 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | -0.255058 | -0.41449 | -0.642385 | -0.645219 | -0.460509 | -0.508861 | -0.384926 | -0.494833 | -0.496103 | -0.392456 | -0.619806 | -0.539368 | 0 | 1.4516 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.475307 | -0.472283 | 0.041066 | -0.381374 | -0.479438 | -0.284096 | -0.516769 | 0 | -0.464823 | 0.086349 | -0.471255 | -0.447056 | -0.483418 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.501618 | -0.444114 | -0.497847 | -0.396426 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 0.355707 | -0.46627 | -0.12584 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | -0.286619 | -0.507764 | -0.363788 | -0.368013 | 2.797291 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 0.784099 | 27,778 |
LMSD_clean.smiles | train | CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC | -0.161119 | -0.175553 | -0.161046 | -0.137384 | -0.01273 | -1.07738 | -1.147282 | -1.173858 | -0.171949 | -0.140209 | -0.141084 | -0.16613 | -0.089813 | -0.08505 | -0.108116 | -0.095901 | 0.501686 | -0.11326 | -0.021639 | -0.005567 | -0.161207 | -0.131957 | 0.018611 | -0.071425 | -0.418923 | -0.54473 | -0.162873 | -0.385285 | -0.335716 | -0.465198 | -0.408317 | 1.14151 | -0.574463 | -0.642385 | -0.196857 | -0.018523 | -0.4708 | -0.384926 | -0.458742 | -0.496103 | 0.369286 | -0.431608 | -0.742717 | 0 | -0.660427 | -0.45011 | -0.665151 | -0.564094 | -0.266015 | -0.12838 | -0.333562 | -0.590826 | 0.494193 | -0.729618 | -0.284096 | -0.516769 | 0 | -0.21109 | 2.323642 | -0.171476 | -0.176119 | -0.242921 | 0.919805 | -0.029203 | 0.385047 | -0.701582 | -0.649328 | -0.733045 | -0.110745 | -0.143311 | -0.248733 | 0.105104 | 1.188702 | 0.070095 | 0.538193 | -0.497091 | 0.743161 | -0.155259 | 3.064635 | -0.427464 | -0.435692 | -0.801809 | -0.425201 | -0.453344 | -0.27174 | -0.423203 | -0.505664 | -0.701811 | -0.286619 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 7.107973 | 28,268 |
LMSD_clean.smiles | train | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC | -0.209201 | -0.229533 | -0.209172 | -0.17773 | -0.01273 | -1.551496 | -1.668378 | -1.702802 | -0.208711 | -0.140206 | -0.14896 | -0.187395 | -0.08297 | -0.10085 | -0.139428 | -0.150645 | 0.414025 | -0.135784 | 0.165367 | 0.165162 | -0.179826 | -0.428568 | -0.398121 | -0.087725 | -0.456616 | -0.54473 | 0.21106 | -0.381612 | -0.836733 | -0.465198 | -0.408317 | 1.541655 | -0.299761 | -0.41621 | -0.645219 | -0.355985 | -0.450789 | -0.384926 | -0.494833 | -0.496103 | 0.348766 | -0.431608 | -0.344264 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.429987 | -0.329275 | -0.590826 | 0.813901 | -0.239403 | -0.284096 | -0.516769 | 0 | -0.428243 | 1.670913 | -0.201962 | -0.469634 | -0.42683 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.397385 | -0.469181 | -0.442488 | 0.200633 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.923777 | -0.138988 | -0.444888 | -0.427464 | -0.368237 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 5.883547 | 1.198498 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 8.198297 | 34,595 |
LMSD_clean.smiles | train | CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC | -0.257784 | -0.275555 | -0.257746 | -0.229079 | -0.01273 | -1.450056 | -1.517092 | -1.536153 | -0.256782 | -0.198593 | -0.206676 | -0.241211 | -0.149263 | -0.16545 | -0.196614 | -0.203047 | 0.440997 | -0.192096 | 0.057927 | 0.107546 | -0.234392 | -0.428568 | -0.398121 | -0.087725 | -0.456616 | -0.54473 | 0.21106 | -0.381612 | -0.836733 | -0.465198 | -0.408317 | 1.227728 | -0.402775 | -0.41621 | -0.645219 | -0.355985 | -0.450789 | -0.384926 | -0.494833 | -0.496103 | 0.250279 | -0.431608 | -0.54349 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.429987 | -0.329275 | -0.590826 | 0.655084 | -0.48451 | -0.284096 | -0.516769 | 0 | -0.428243 | 1.852924 | -0.252772 | -0.469634 | -0.42683 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.397385 | -0.469181 | -0.442488 | 0.105104 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.628837 | -0.203762 | -0.444888 | -0.427464 | -0.368237 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 5.883547 | 1.198498 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 7.326038 | 36,031 |
LMSD_clean.smiles | train | CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)O | -0.304981 | -0.317385 | -0.304924 | -0.287764 | -0.01273 | -0.981759 | -1.009345 | -0.950416 | -0.309305 | -0.273422 | -0.272766 | -0.301929 | -0.241592 | -0.232427 | -0.279943 | -0.256443 | 0.477825 | -0.253219 | -0.076117 | 0.070466 | -0.296275 | -0.40427 | -0.443983 | -0.087725 | -0.456616 | -0.54473 | 0.058453 | -0.415965 | -0.335716 | -0.465198 | -0.408317 | 0.668907 | -0.335943 | -0.566994 | -0.417693 | -0.330545 | -0.470503 | -0.384926 | -0.494833 | -0.496103 | 0.035606 | -0.431608 | -0.442352 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.266015 | -0.434807 | -0.360744 | -0.590826 | 0.308907 | -0.36008 | -0.284096 | -0.516769 | 0 | -0.407675 | 1.687845 | -0.308663 | -0.424478 | -0.412684 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.423443 | -0.419047 | -0.414809 | -0.014308 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.274541 | -0.274065 | -0.444888 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 1.770103 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 5.363456 | 38,221 |
LMSD_clean.smiles | train | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC | -0.299643 | -0.31049 | -0.29958 | -0.284096 | -0.01273 | -0.830645 | -0.826607 | -0.713431 | -0.300815 | -0.26681 | -0.26623 | -0.300843 | -0.251675 | -0.2433 | -0.267614 | -0.241969 | 0.458633 | -0.249477 | -0.131407 | 0.040085 | -0.292694 | -0.362711 | -0.35269 | -0.087725 | -0.456616 | 1.387097 | -0.010266 | -0.383168 | -0.836733 | -0.465198 | -0.408317 | 0.24754 | -0.265423 | -0.491602 | -0.154595 | -0.280736 | -0.441912 | -0.384926 | -0.494833 | -0.496103 | -0.079296 | 0.056837 | -0.443877 | 0 | -0.660427 | -0.452783 | -0.665151 | -0.564094 | -0.266015 | -0.356495 | -0.304752 | -0.590826 | 0.12362 | -0.361957 | -0.284096 | -0.516769 | 0 | -0.399849 | 1.566907 | -0.303582 | -0.469634 | -0.38439 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.345269 | -0.469181 | -0.38713 | -0.050132 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.012904 | -0.278148 | -0.444888 | -0.427464 | -0.401965 | -0.468287 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 3.826825 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 3.400875 | 38,873 |
LMSD_clean.smiles | train | CCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O | -0.37208 | -0.384461 | -0.37203 | -0.350117 | -0.01273 | -1.135435 | -1.247493 | -1.288965 | -0.368457 | -0.333985 | -0.340513 | -0.364255 | -0.30077 | -0.313084 | -0.326747 | -0.322293 | 0.495461 | -0.32248 | -0.17138 | -0.000851 | -0.358719 | -0.449581 | -0.447475 | -0.622483 | -0.456616 | -0.54473 | -0.010266 | -0.414128 | -0.836733 | -0.465198 | -0.408317 | 0.49378 | -0.437112 | -0.491602 | -0.645219 | -0.407213 | -0.47938 | -0.384926 | -0.494833 | -0.496103 | 0.019191 | -0.619806 | -0.742717 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.461518 | -0.41501 | -0.590826 | 0.282437 | -0.729618 | -0.284096 | -0.516769 | 0 | -0.441697 | 2.149342 | -0.369635 | -0.447056 | -0.455124 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.47556 | -0.444114 | -0.470168 | -0.109838 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.098798 | -0.342173 | -0.444888 | -0.140258 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 1.770103 | 0.06099 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 4.709263 | 39,931 |
LMSD_clean.smiles | train | O=C(O)CCCCCCCCCCCCc1ccccc1 | -0.46568 | -0.470356 | -0.465623 | -0.454649 | -0.01273 | -0.563177 | -0.588964 | -0.537247 | -0.460077 | -0.451925 | -0.457098 | -0.459058 | -0.438979 | -0.447762 | -0.451159 | -0.436297 | 0.482494 | -0.442464 | -0.389013 | -0.125754 | -0.458831 | -0.472373 | -0.489846 | -0.622483 | -0.456616 | -0.54473 | -0.231591 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | -0.035169 | -0.510373 | -0.566994 | -0.645219 | -0.460509 | -0.50797 | -0.384926 | -0.494833 | -0.496103 | -0.327274 | -0.619806 | -0.448474 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.488563 | -0.433701 | -0.590826 | -0.254634 | -0.42372 | -0.284096 | -0.516769 | 0 | -0.464823 | 0.789598 | -0.461093 | -0.447056 | -0.483418 | -0.355713 | -0.654037 | -0.756872 | -0.402607 | -0.649328 | -0.531268 | -0.527676 | -0.444114 | -0.497847 | -0.33672 | -0.297317 | -0.565721 | -0.64443 | -0.665109 | 0.575985 | -0.453183 | -0.444888 | -0.140258 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | 0.906519 | -0.402618 | -0.286619 | -0.507764 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 1.656358 | 40,355 |
LMSD_clean.smiles | train | CC(C)=CCC/C(C)=C/Cc1c2c(c(O)c3c(=O)c4c(oc13)-c1c(O)cc(O)c3c1C(C4)C(C)(C)O3)C=CC(C)(C)O2 | -0.365748 | -0.36607 | -0.365696 | -0.36112 | -0.01273 | 0.137631 | 0.304343 | 0.439986 | -0.357254 | -0.344637 | -0.351042 | -0.357772 | -0.346742 | -0.357882 | -0.305454 | -0.302781 | 0.336219 | -0.381456 | -0.423163 | -0.167545 | -0.357334 | -0.356395 | -0.176223 | 0.860532 | -0.456616 | -0.54473 | -0.452917 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | -0.455983 | -0.181609 | -0.305695 | -0.448493 | -0.352539 | -0.454921 | -0.384926 | -0.494833 | -0.496103 | -0.290922 | -0.619806 | -0.185978 | 0 | 2.913279 | -0.389589 | -0.665151 | 2.966008 | -0.567097 | -0.453964 | -0.423929 | -0.590826 | -0.199859 | -0.279298 | -0.284096 | 1.136802 | 0 | -0.401458 | -0.221999 | -0.354392 | -0.4019 | -0.412684 | 0.919805 | 0.595632 | 0.956007 | -0.103632 | -0.144536 | -0.127715 | -0.371327 | -0.39398 | -0.428649 | -0.43225 | -0.297317 | -0.565721 | -0.64443 | 0.174979 | 0.764079 | -0.34702 | -0.444888 | -0.427464 | -0.46942 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.103424 | -0.286619 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | 1.987851 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 40,806 |
LMSD_clean.smiles | train | CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC | -0.278915 | -0.292081 | -0.278856 | -0.260256 | -0.01273 | -0.927058 | -0.91465 | -0.857902 | -0.281586 | -0.239292 | -0.239029 | -0.279316 | -0.21544 | -0.20799 | -0.231632 | -0.208997 | 0.47212 | -0.224172 | -0.085513 | 0.065576 | -0.26978 | -0.362711 | -0.35269 | -0.087725 | -0.456616 | 1.387097 | -0.010266 | -0.383168 | -0.836733 | -0.465198 | -0.408317 | 0.668907 | -0.437112 | -0.491602 | -0.154595 | -0.280736 | -0.441912 | -0.384926 | -0.494833 | -0.496103 | 0.019191 | 0.056837 | -0.54349 | 0 | -0.660427 | -0.452783 | -0.665151 | -0.564094 | -0.266015 | -0.356495 | -0.304752 | -0.590826 | 0.282437 | -0.48451 | -0.284096 | -0.516769 | 0 | -0.399849 | 1.829184 | -0.283258 | -0.469634 | -0.38439 | -0.355713 | -0.654037 | -0.756872 | -0.701582 | -0.649328 | -0.733045 | -0.345269 | -0.469181 | -0.38713 | 0.009574 | -0.297317 | -0.565721 | -0.64443 | -0.833127 | 1.16532 | -0.252 | -0.444888 | -0.427464 | -0.401965 | -0.468287 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 3.826825 | 0.629744 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 4.927327 | 43,264 |
LMSD_clean.smiles | train | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC | -0.222934 | -0.231544 | -0.222855 | -0.207073 | -0.01273 | -0.911131 | -0.886734 | -0.812094 | -0.231853 | -0.215708 | -0.215716 | -0.228968 | -0.185146 | -0.177948 | -0.206626 | -0.18617 | 0.466933 | -0.188405 | -0.125467 | -0.044247 | -0.228022 | -0.185667 | -0.02027 | 0.463333 | -0.456616 | -0.54473 | 0.279779 | -0.352768 | -0.335716 | -0.465198 | -0.408317 | 0.396278 | -0.437112 | -0.491602 | -0.411597 | -0.024402 | -0.441912 | -0.384926 | -0.494833 | -0.496103 | 0.125658 | -0.337509 | -0.643104 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.266015 | -0.175266 | -0.247827 | -0.590826 | 0.176559 | -0.607064 | -0.284096 | -0.516769 | 0 | -0.243793 | 2.02719 | -0.232448 | -0.266431 | -0.257068 | 0.919805 | -0.029203 | 0.385047 | -0.701582 | -0.649328 | -0.733045 | -0.110745 | -0.243579 | -0.262573 | -0.038191 | 1.188702 | 0.070095 | 0.538193 | -0.497091 | 0.552043 | -0.233265 | 2.107492 | -0.427464 | -0.401965 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | 3.826825 | 1.767252 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 4.273133 | 48,484 |
LMSD_clean.smiles | train | CCCCC/C=C\C[C@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@H](O)C[C@@H]1O | -0.442844 | -0.447363 | -0.44278 | -0.430808 | -0.01273 | 0.445986 | 0.551492 | 0.598787 | -0.436412 | -0.433838 | -0.439218 | -0.441149 | -0.423556 | -0.432733 | -0.428154 | -0.415216 | 0.489756 | -0.417925 | -0.391362 | -0.140616 | -0.439995 | -0.398661 | -0.489846 | -0.622483 | -0.456616 | -0.54473 | -0.231591 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | -0.306312 | -0.439802 | -0.422115 | -0.321461 | -0.374848 | -0.50797 | -0.384926 | -0.494833 | -0.291182 | -0.312004 | -0.619806 | -0.54349 | 0 | -0.660427 | -0.483679 | -0.665151 | -0.564094 | -0.567097 | -0.413227 | -0.472283 | -0.275015 | -0.301966 | -0.48451 | -0.284096 | -0.516769 | 0 | -0.411456 | 1.306892 | -0.440769 | -0.379322 | -0.440977 | 0.919805 | -0.654037 | -0.185912 | -0.701582 | -0.649328 | -0.733045 | -0.449501 | -0.368913 | -0.456328 | -0.348662 | 1.188702 | -0.565721 | -0.053119 | -0.665109 | 0.357159 | -0.439696 | 0.512255 | -0.140258 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.701811 | -0.286619 | -0.507764 | -0.363788 | -0.368013 | -0.249409 | -0.386244 | -0.357579 | -0.392679 | -0.403323 | -0.246117 | 0.34797 | 51,965 |
LMSD_clean.smiles | train | COc1cc(/C=C/C(=O)c2c(O)cc3c(c2OC)OCO3)c(OC)c(OC)c1OC | -0.420053 | -0.41824 | -0.419983 | -0.416137 | -0.01273 | -0.142693 | -0.00087 | 0.042985 | -0.414796 | -0.416261 | -0.421843 | -0.413747 | -0.435201 | -0.44408 | -0.449375 | -0.434662 | 0.35593 | -0.423278 | -0.431381 | -0.172429 | -0.420541 | -0.31283 | -0.411316 | 1.898994 | -0.30321 | -0.54473 | -0.452917 | -0.446645 | -0.836733 | -0.465198 | -0.408317 | -0.623863 | -0.545709 | -0.505831 | -0.016706 | -0.275103 | -0.47976 | -0.384926 | -0.494833 | -0.496103 | -0.524247 | -0.016747 | -0.502245 | 0 | 3.441679 | -0.274329 | -0.665151 | 5.084069 | -0.567097 | -0.394132 | -0.501092 | -0.590826 | -0.503099 | -0.545982 | -0.284096 | -0.162609 | 0 | -0.408009 | -0.721229 | -0.415364 | -0.447056 | -0.38439 | -0.355713 | -0.029203 | -0.185912 | -0.103632 | -0.649328 | -0.329491 | -0.319211 | -0.444114 | -0.400969 | -0.396426 | -0.297317 | -0.565721 | -0.64443 | -0.329074 | 0.358619 | -0.427507 | -0.444888 | -0.427464 | -0.435692 | -0.801809 | -0.461648 | -0.453344 | -0.27174 | -0.460924 | -0.505664 | -0.103424 | -0.286619 | 3.473515 | -0.363788 | -0.368013 | 2.797291 | 8.855007 | 0.424231 | -0.392679 | -0.403323 | -0.246117 | -0.306224 | 53,857 |
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PeptideMTR Training Data
This repository contains the dataset for the PeptideMTR paper. It is designed for SMILES encoder models trained by masked-language modeling (MLM) and/or multi-target regression (MTR) tasks, focusing on mapping peptide sequences to biochemical properties.
Link to the manuscript will be added here when available.
Dataset Summary
The dataset includes peptide sequences paired with 99 RDKit-derived descriptors representing various physicochemical properties (e.g., molecular weight, LogP, surface area, and charge descriptors).
Data Structure
SMILES: The SMILES representation of the molecule.descriptors: 99 continuous numerical features generated via RDKit.
Usage
To use this dataset with the Hugging Face datasets library:
from datasets import load_dataset
ds = load_dataset("your-username/PeptideMTR_training_data")
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Number of rows:
117,908,328