mol_eval/configs.json at main · fabiobove-dr/mol_eval · GitHub

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{
    "LEVENSHTEIN_THRESHOLD": 0.5,
    "VERY_HIGH_SIMILARITY_THRESHOLD": 0.9,
    "HIGH_SIMILARITY_THRESHOLD": 0.88,
    "LOW_SIMILARITY_THRESHOLD": 0.3,
    "SOLUBILITY_THRESHOLDS": {
        "VERY_HIGH": -1,
        "HIGH": 0,
        "MODERATE": 2,
        "LOW": 4,
        "VERY_LOW": "Infinity"
    },
    "RELEVANT_DESCRIPTORS": [
        "fr_Al_COO", "fr_NH1", "fr_ketone", "fr_halogen",
        "MaxEStateIndex", "MinEStateIndex", "MinPartialCharge", "MaxPartialCharge",
        "fr_COO", "fr_Ar_N", "fr_Ar_OH",
        "MolWt", "ExactMolWt", "HeavyAtomCount", "NumRotatableBonds",
        "FractionCSP3", "LabuteASA", "RingCount",
        "MolLogP", "TPSA",
        "SlogP_VSA1", "SlogP_VSA2", "SlogP_VSA3", "SlogP_VSA4",
        "SlogP_VSA5", "SlogP_VSA6", "SlogP_VSA7", "SlogP_VSA8", "SlogP_VSA9", "SlogP_VSA10",
        "PEOE_VSA1", "PEOE_VSA2", "PEOE_VSA3", "PEOE_VSA4", "PEOE_VSA5", "PEOE_VSA6",
        "PEOE_VSA7", "PEOE_VSA8", "PEOE_VSA9", "PEOE_VSA10", "PEOE_VSA11", "PEOE_VSA12",
        "PEOE_VSA13", "PEOE_VSA14",
        "NumAromaticRings", "NumSaturatedRings", "fr_benzene", "fr_bicyclic",
        "Chi0", "Chi0n", "Chi0v", "Chi1", "Chi1n", "Chi1v",
        "Chi2n", "Chi2v", "Chi3n", "Chi3v", "Chi4n", "Chi4v", "HallKierAlpha"
    ],
    "TANIMOTO_THRESHOLDS": {
        "VERY_HIGH": 0.9,
        "HIGH": 0.88,
        "MODERATE": 0.3
    },
    "VALID_SOLUBILITY_LABELS": ["VERY_HIGH", "HIGH", "MODERATE"],
    "VALID_TANIMOTO_LABELS": ["HIGH", "MODERATE", "LOW"],
    "MAX_SUBSTRUCTURES_MATCHES": 0,
    "REPORT_FOLDER": "./report"
}