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hiqbind_stats.json

@@ -0,0 +1,328 @@
+{
+  "n_total": 31572,
+  "sample_size": 8000,
+  "atoms_per_structure": {
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+    "max": 1140,
+    "mean": 487.016125
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+    "diagonal_max": 62.20783647464335
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+      "N",
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+      "F",
+      "P",
+      "S",
+      "Cl",
+      "As",
+      "Se",
+      "Br",
+      "I"
+    ],
+    "counts": {
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+      "53": 84
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+  },
+  "label_y": {
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+    "max": 14.0,
+    "mean": 6.467261703925151
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+  "exact": {
+    "num_complexes": 32275,
+    "num_sm": 31572,
+    "num_poly": 703,
+    "num_unique_pdb_ids": 18160,
+    "components": {
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+        "min": 683,
+        "mean": 6738.0,
+        "max": 50050,
+        "zero_length": 0
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+        "min": 38,
+        "mean": 442.7,
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+      "ligand": {
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+        "min": 4,
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+      "additives": {
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+        "mean": 257.2,
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+        "zero_length": 593
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+    "pocket_cutoff_angstrom": 6.0,
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+    "elements_symbols": [
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+      "Li",
+      "Be",
+      "B",
+      "C",
+      "N",
+      "O",
+      "F",
+      "Na",
+      "Mg",
+      "Al",
+      "P",
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+      "Cl",
+      "K",
+      "Ca",
+      "V",
+      "Mn",
+      "Fe",
+      "Co",
+      "Ni",
+      "Cu",
+      "Zn",
+      "Ga",
+      "As",
+      "Se",
+      "Br",
+      "Kr",
+      "Rb",
+      "Sr",
+      "Y",
+      "Mo",
+      "Ru",
+      "Cd",
+      "In",
+      "Te",
+      "I",
+      "Xe",
+      "Cs",
+      "Ba",
+      "Pr",
+      "Sm",
+      "Eu",
+      "Gd",
+      "Tb",
+      "Yb",
+      "W",
+      "Os",
+      "Ir",
+      "Pt",
+      "Au",
+      "Hg",
+      "Tl",
+      "Pb",
+      "U",
+      "Am",
+      "Cm"
+    ],
+    "n_elements": 57,
+    "res_name_vocab_size": 1043,
+    "chain_vocab_size": 56,
+    "n_pocket_residues": {
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+      "max": 81
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+    "ligand_bond_orders": [
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+      2.0,
+      3.0
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+    "ligand_edges_total": 1592129,
+    "edge_convention": "one entry per bond (not both directions), as in LBA",
+    "affinity_type_counts": {
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+      "ic50": 11686,
+      "kd": 10169,
+      "ki": 9984
+    },
+    "affinity_sign_counts": {
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+      "<=": 137,
+      "=": 31342,
+      ">": 88,
+      ">=": 192,
+      "~": 348
+    },
+    "affinity_unit_counts": {
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+      "fM": 4,
+      "mM": 1476,
+      "nM": 17105,
+      "pM": 281,
+      "uM": 12865,
+      "unknown": 4
+    },
+    "affinity_source_counts": {
+      "BindingDB": 8645,
+      "BioLiP": 37,
+      "MOAD": 23593
+    },
+    "neglog_aff": {
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+      "max": 14.0,
+      "mean": 6.43053,
+      "n_nan": 4
+    },
+    "log_affinity": {
+      "min": -14.0,
+      "max": 2.96658,
+      "mean": -6.43053,
+      "n_nan": 4
+    },
+    "affinity_value": {
+      "min": 1e-14,
+      "max": 500000000.0,
+      "mean": 141926.0,
+      "n_nan": 0
+    },
+    "resolution": {
+      "min": 0.66,
+      "max": 7.88,
+      "mean": 2.05335,
+      "n_nan": 461
+    },
+    "year": {
+      "min": 1982.0,
+      "max": 2022.0,
+      "mean": 2012.38,
+      "n_nan": 0
+    },
+    "mw": {
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+      "max": 1820.15,
+      "mean": 381.428,
+      "n_nan": 0
+    },
+    "logp": {
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+      "max": 13.6536,
+      "mean": 1.04652,
+      "n_nan": 0
+    },
+    "tpsa": {
+      "min": 0.0,
+      "max": 786.07,
+      "mean": 112.206,
+      "n_nan": 0
+    },
+    "qed": {
+      "min": 0.0117604,
+      "max": 0.947347,
+      "mean": 0.502505,
+      "n_nan": 0
+    },
+    "units": {
+      "pos": "angstrom",
+      "neglog_aff": "unitless (-log10 of affinity in M; pKd-like)",
+      "log_affinity": "unitless (log10 of affinity in M)",
+      "affinity_value": "in affinity_unit (fM..M), per-complex",
+      "resolution": "angstrom (NaN for 461 NMR structures)",
+      "mw": "g/mol",
+      "tpsa": "angstrom^2",
+      "logp": "unitless",
+      "qed": "unitless [0,1]"
+    }
+  }
+}