{
"fingerprint": {
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"avalon_count",
"erg",
"rdkit_descriptors"
],
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"kind": "count",
"radius": 2,
"n_bits": 1024,
"function": "GetHashedMorganFingerprint"
},
"avalon": {
"kind": "count",
"n_bits": 1024,
"function": "GetAvalonCountFP"
},
"erg_dim": 315,
"descriptor_dim": 200,
"dim": 2563
},
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"Chi1",
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"Chi1v",
"Chi2n",
"Chi2v",
"Chi3n",
"Chi3v",
"Chi4n",
"Chi4v",
"EState_VSA1",
"EState_VSA10",
"EState_VSA11",
"EState_VSA2",
"EState_VSA3",
"EState_VSA4",
"EState_VSA5",
"EState_VSA6",
"EState_VSA7",
"EState_VSA8",
"EState_VSA9",
"ExactMolWt",
"FpDensityMorgan1",
"FpDensityMorgan2",
"FpDensityMorgan3",
"FractionCSP3",
"HallKierAlpha",
"HeavyAtomCount",
"HeavyAtomMolWt",
"Ipc",
"Kappa1",
"Kappa2",
"Kappa3",
"LabuteASA",
"MaxAbsEStateIndex",
"MaxAbsPartialCharge",
"MaxEStateIndex",
"MaxPartialCharge",
"MinAbsEStateIndex",
"MinAbsPartialCharge",
"MinEStateIndex",
"MinPartialCharge",
"MolLogP",
"MolMR",
"MolWt",
"NHOHCount",
"NOCount",
"NumAliphaticCarbocycles",
"NumAliphaticHeterocycles",
"NumAliphaticRings",
"NumAromaticCarbocycles",
"NumAromaticHeterocycles",
"NumAromaticRings",
"NumHAcceptors",
"NumHDonors",
"NumHeteroatoms",
"NumRadicalElectrons",
"NumRotatableBonds",
"NumSaturatedCarbocycles",
"NumSaturatedHeterocycles",
"NumSaturatedRings",
"NumValenceElectrons",
"PEOE_VSA1",
"PEOE_VSA10",
"PEOE_VSA11",
"PEOE_VSA12",
"PEOE_VSA13",
"PEOE_VSA14",
"PEOE_VSA2",
"PEOE_VSA3",
"PEOE_VSA4",
"PEOE_VSA5",
"PEOE_VSA6",
"PEOE_VSA7",
"PEOE_VSA8",
"PEOE_VSA9",
"RingCount",
"SMR_VSA1",
"SMR_VSA10",
"SMR_VSA2",
"SMR_VSA3",
"SMR_VSA4",
"SMR_VSA5",
"SMR_VSA6",
"SMR_VSA7",
"SMR_VSA8",
"SMR_VSA9",
"SlogP_VSA1",
"SlogP_VSA10",
"SlogP_VSA11",
"SlogP_VSA12",
"SlogP_VSA2",
"SlogP_VSA3",
"SlogP_VSA4",
"SlogP_VSA5",
"SlogP_VSA6",
"SlogP_VSA7",
"SlogP_VSA8",
"SlogP_VSA9",
"TPSA",
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"VSA_EState10",
"VSA_EState2",
"VSA_EState3",
"VSA_EState4",
"VSA_EState5",
"VSA_EState6",
"VSA_EState7",
"VSA_EState8",
"VSA_EState9",
"fr_Al_COO",
"fr_Al_OH",
"fr_Al_OH_noTert",
"fr_ArN",
"fr_Ar_COO",
"fr_Ar_N",
"fr_Ar_NH",
"fr_Ar_OH",
"fr_COO",
"fr_COO2",
"fr_C_O",
"fr_C_O_noCOO",
"fr_C_S",
"fr_HOCCN",
"fr_Imine",
"fr_NH0",
"fr_NH1",
"fr_NH2",
"fr_N_O",
"fr_Ndealkylation1",
"fr_Ndealkylation2",
"fr_Nhpyrrole",
"fr_SH",
"fr_aldehyde",
"fr_alkyl_carbamate",
"fr_alkyl_halide",
"fr_allylic_oxid",
"fr_amide",
"fr_amidine",
"fr_aniline",
"fr_aryl_methyl",
"fr_azide",
"fr_azo",
"fr_barbitur",
"fr_benzene",
"fr_benzodiazepine",
"fr_bicyclic",
"fr_diazo",
"fr_dihydropyridine",
"fr_epoxide",
"fr_ester",
"fr_ether",
"fr_furan",
"fr_guanido",
"fr_halogen",
"fr_hdrzine",
"fr_hdrzone",
"fr_imidazole",
"fr_imide",
"fr_isocyan",
"fr_isothiocyan",
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"fr_ketone_Topliss",
"fr_lactam",
"fr_lactone",
"fr_methoxy",
"fr_morpholine",
"fr_nitrile",
"fr_nitro",
"fr_nitro_arom",
"fr_nitro_arom_nonortho",
"fr_nitroso",
"fr_oxazole",
"fr_oxime",
"fr_para_hydroxylation",
"fr_phenol",
"fr_phenol_noOrthoHbond",
"fr_phos_acid",
"fr_phos_ester",
"fr_piperdine",
"fr_piperzine",
"fr_priamide",
"fr_prisulfonamd",
"fr_pyridine",
"fr_quatN",
"fr_sulfide",
"fr_sulfonamd",
"fr_sulfone",
"fr_term_acetylene",
"fr_tetrazole",
"fr_thiazole",
"fr_thiocyan",
"fr_thiophene",
"fr_unbrch_alkane",
"fr_urea",
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"Di",
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"Ts",
"As",
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"Ds"
],
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"toolkit": "rdkit",
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"random_seed": 1,
"hydrogens": true,
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"retry": "useRandomCoords",
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},
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"flags": [
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"-retain3d",
"-retainorder"
]
},
"truncation": "Endpoints with n_3d below 431 keep padel_index into this column list. n_3d of 431 keeps every column in this order. n_3d of 0 uses none."
},
"gin": {
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"graph": {
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},
"pool": "dgl AvgPooling",
"dim": 300,
"weights_bundled": false
},
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"head_when": "blend_weight > 0, a separate MLP on the 512-d vector",
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],
"weights_bundled": false
},
"prediction": {
"seeds": [
1,
2,
3,
4,
5
],
"aggregate": "mean of the five seed predictions",
"classification": "probability of the positive class",
"regression": "original label scale, after inverting y_scaler.json"
},
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}
}
{
"fingerprint": {
"order": [
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"avalon_count",
"erg",
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],
"morgan": {
"kind": "count",
"radius": 2,
"n_bits": 1024,
"function": "GetHashedMorganFingerprint"
},
"avalon": {
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"function": "GetAvalonCountFP"
},
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},
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"NumAromaticHeterocycles",
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"NumHAcceptors",
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