| { | |
| "target": "contains_sugar", | |
| "task": "binary_classification", | |
| "positive_label": 1, | |
| "negative_label": 0, | |
| "tabular_features": [ | |
| "total_atom_count", | |
| "heavy_atom_count", | |
| "molecular_weight", | |
| "exact_molecular_weight", | |
| "van_der_walls_volume", | |
| "alogp", | |
| "topological_polar_surface_area", | |
| "rotatable_bond_count", | |
| "hydrogen_bond_acceptors", | |
| "hydrogen_bond_donors", | |
| "hydrogen_bond_acceptors_lipinski", | |
| "hydrogen_bond_donors_lipinski", | |
| "lipinski_rule_of_five_violations", | |
| "aromatic_rings_count", | |
| "qed_drug_likeliness", | |
| "formal_charge", | |
| "fractioncsp3", | |
| "number_of_minimal_rings", | |
| "np_likeness", | |
| "polarity_index", | |
| "flexibility_index", | |
| "aromatic_ring_ratio", | |
| "heteroatom_fraction", | |
| "volume_density", | |
| "BertzCT", | |
| "LabuteASA", | |
| "TPSA_RDKit", | |
| "NumAromaticRings_RDKit", | |
| "NumAliphaticRings", | |
| "NumSaturatedRings", | |
| "RingCount", | |
| "NHOHCount", | |
| "NOCount", | |
| "HeavyAtomMolWt", | |
| "MolLogP_RDKit", | |
| "MolMR", | |
| "FractionCSP3_RDKit", | |
| "NumRotBonds_RDKit", | |
| "HallKierAlpha", | |
| "Chi0v", | |
| "Chi1v", | |
| "Chi2v" | |
| ], | |
| "excluded_annotation_flags": [ | |
| "contains_sugar", | |
| "contains_ring_sugars", | |
| "contains_linear_sugars", | |
| "np_classifier_is_glycoside" | |
| ], | |
| "fp_radius": 2, | |
| "fp_nbits": 2048, | |
| "model_type": "lightgbm_binary_tabular_plus_morgan", | |
| "best_iteration": 320, | |
| "seed": 42 | |
| } |