moleculeresolver.resolution.models

Classes

StructureGroupCandidate	Single grouped-structure candidate used in consensus scoring.
WeightedStructureScore	Explicit weighted score and breakdown for one structure group.

Functions

build_structure_group_candidates(...)

Build normalized candidates from grouped molecules for scoring.

Module Contents

class moleculeresolver.resolution.models.StructureGroupCandidate

Single grouped-structure candidate used in consensus scoring.

smiles: str

molecules: list[moleculeresolver.molecule.Molecule]

crosscheck_count: int

non_isomeric_smiles: str

supports_opsin_name_match: bool

chiral_center_count: int

defined_chiral_center_count: int

bond_stereo_count: int

stereo_signal_count: int

class moleculeresolver.resolution.models.WeightedStructureScore

Explicit weighted score and breakdown for one structure group.

smiles: str

total_score: int

crosscheck_count: int

opsin_bonus: int

stereo_specificity_bonus: int

defined_chirality_bonus: int

bond_stereo_bonus: int

property isomer_specificity_bonus: int

property smiles_length_bonus: int

moleculeresolver.resolution.models.build_structure_group_candidates(resolver: moleculeresolver.moleculeresolver.MoleculeResolver, grouped_molecules: dict[str, list[moleculeresolver.molecule.Molecule]]) → list[StructureGroupCandidate]

Build normalized candidates from grouped molecules for scoring.