Upload spice2_stats.json with huggingface_hub
Browse files- spice2_stats.json +152 -0
spice2_stats.json
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{
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"n_total": 113985,
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"sample_size": 8000,
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"atoms_per_structure": {
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"min": 2,
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"max": 110,
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"mean": 49.462125
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},
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"bounding_box_extent_angstrom": {
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"side_min": 0.0,
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"side_max": 23.280372619628906,
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"diagonal_min": 2.9745553097435375,
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"diagonal_max": 28.266099566107798
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},
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"elements": {
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"count": 17,
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"atomic_numbers": [
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1,
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3,
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5,
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6,
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20,
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35,
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| 34 |
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53
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| 35 |
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],
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"symbols": [
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"H",
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| 38 |
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"Li",
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| 39 |
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"B",
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| 40 |
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"C",
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| 41 |
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"N",
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| 42 |
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"O",
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| 43 |
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"F",
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| 44 |
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"Na",
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| 45 |
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"Mg",
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| 46 |
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"Si",
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| 47 |
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"P",
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| 48 |
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"S",
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| 49 |
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"Cl",
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| 50 |
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"K",
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| 51 |
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"Ca",
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| 52 |
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"Br",
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| 53 |
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"I"
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| 54 |
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],
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| 55 |
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"counts": {
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| 56 |
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"1": 186128,
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| 57 |
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"3": 4,
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| 58 |
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"5": 103,
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| 59 |
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"6": 136198,
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| 60 |
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"7": 29680,
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| 61 |
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"8": 35309,
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| 62 |
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"9": 2408,
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| 63 |
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"11": 16,
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| 64 |
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"12": 1,
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| 65 |
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"14": 171,
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| 66 |
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"15": 494,
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| 67 |
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"16": 2917,
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| 68 |
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"17": 1631,
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| 69 |
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"19": 7,
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| 70 |
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"20": 1,
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| 71 |
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"35": 528,
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| 72 |
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"53": 101
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| 73 |
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}
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| 74 |
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},
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"label_y": {
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| 76 |
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"min": -731299.818061249,
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| 77 |
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"max": -2206.0942581164645,
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| 78 |
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"mean": -45444.36208877799
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| 79 |
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},
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| 80 |
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"force_magnitude": {
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| 81 |
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"min": 0.0030194952557560605,
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| 82 |
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"max": 51.61946444820616,
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| 83 |
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"mean": 0.8248544519234055
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| 84 |
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},
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| 85 |
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"exact": {
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| 86 |
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"num_molecules": 113985,
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| 87 |
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"num_conformations": 2008126,
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| 88 |
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"atoms_per_molecule": {
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| 89 |
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"min": 2,
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| 90 |
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"max": 110,
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| 91 |
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"mean": 49.50188182655613
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| 92 |
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},
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| 93 |
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"conformers_per_molecule": {
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| 94 |
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"min": 1,
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| 95 |
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"max": 4869,
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| 96 |
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"mean": 17.617458437513708
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| 97 |
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},
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| 98 |
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"elements": {
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| 99 |
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"count": 17,
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| 100 |
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"atomic_numbers": [
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| 101 |
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1,
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| 102 |
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3,
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| 103 |
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5,
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6,
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7,
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8,
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9,
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11,
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12,
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14,
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15,
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16,
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17,
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19,
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20,
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| 116 |
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35,
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| 117 |
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53
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| 118 |
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],
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| 119 |
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"symbols": [
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| 120 |
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"H",
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| 121 |
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"Li",
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| 122 |
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"B",
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| 123 |
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"C",
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| 124 |
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"N",
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| 125 |
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"O",
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| 126 |
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"F",
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| 127 |
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"Na",
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| 128 |
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"Mg",
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| 129 |
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"Si",
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| 130 |
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"P",
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| 131 |
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"S",
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| 132 |
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"Cl",
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| 133 |
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"K",
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| 134 |
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"Ca",
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| 135 |
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"Br",
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| 136 |
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"I"
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| 137 |
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]
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| 138 |
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},
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| 139 |
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"subsets": [
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| 140 |
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"amino_acid_ligand",
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| 141 |
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"des370k",
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| 142 |
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"des_monomers",
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| 143 |
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"dipeptides",
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| 144 |
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"ion_pairs",
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| 145 |
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"pubchem",
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| 146 |
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"pubchem_boron_silicon",
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| 147 |
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"solvated_amino_acids",
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| 148 |
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"solvated_pubchem",
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| 149 |
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"water_clusters"
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| 150 |
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]
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| 151 |
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}
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| 152 |
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}
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