moleculeresolver.resolution
===========================

.. py:module:: moleculeresolver.resolution


Submodules
----------

.. toctree::
   :maxdepth: 1

   /autoapi/moleculeresolver/resolution/evidence/index
   /autoapi/moleculeresolver/resolution/models/index
   /autoapi/moleculeresolver/resolution/scorer/index
   /autoapi/moleculeresolver/resolution/selector/index


Classes
-------

.. autoapisummary::

   moleculeresolver.resolution.CandidateEvidence
   moleculeresolver.resolution.ResolutionResult
   moleculeresolver.resolution.StructureGroupCandidate
   moleculeresolver.resolution.WeightedStructureScore


Functions
---------

.. autoapisummary::

   moleculeresolver.resolution.build_structure_group_candidates
   moleculeresolver.resolution.score_structure_groups
   moleculeresolver.resolution.select_best_scored_structure


Package Contents
----------------

.. py:class:: CandidateEvidence

   Evidence and scoring payload for one candidate structure group.


   .. py:attribute:: smiles
      :type:  str


   .. py:attribute:: service_agreement_count
      :type:  int


   .. py:attribute:: service_names
      :type:  list[str]


   .. py:attribute:: identifiers
      :type:  list[str]


   .. py:attribute:: identifier_concordance_count
      :type:  int


   .. py:attribute:: synonym_overlap_count
      :type:  int
      :value: 0



   .. py:attribute:: score_breakdown
      :type:  dict[str, int]


   .. py:attribute:: total_score
      :type:  int
      :value: 0



.. py:class:: ResolutionResult

   Extended result payload for include_evidence=True requests.


   .. py:attribute:: best_molecule
      :type:  Molecule | None


   .. py:attribute:: ranked_candidates
      :type:  list[CandidateEvidence]


   .. py:attribute:: grouped_by_structure
      :type:  dict[str, list[moleculeresolver.molecule.Molecule]]


   .. py:attribute:: selected_smiles
      :type:  str | None


   .. py:attribute:: selection_reason
      :type:  str


.. py:class:: StructureGroupCandidate

   Single grouped-structure candidate used in consensus scoring.


   .. py:attribute:: smiles
      :type:  str


   .. py:attribute:: molecules
      :type:  list[moleculeresolver.molecule.Molecule]


   .. py:attribute:: crosscheck_count
      :type:  int


   .. py:attribute:: non_isomeric_smiles
      :type:  str


   .. py:attribute:: supports_opsin_name_match
      :type:  bool


   .. py:attribute:: chiral_center_count
      :type:  int


   .. py:attribute:: defined_chiral_center_count
      :type:  int


   .. py:attribute:: bond_stereo_count
      :type:  int


   .. py:attribute:: stereo_signal_count
      :type:  int


.. py:class:: WeightedStructureScore

   Explicit weighted score and breakdown for one structure group.


   .. py:attribute:: smiles
      :type:  str


   .. py:attribute:: total_score
      :type:  int


   .. py:attribute:: crosscheck_count
      :type:  int


   .. py:attribute:: opsin_bonus
      :type:  int


   .. py:attribute:: stereo_specificity_bonus
      :type:  int


   .. py:attribute:: defined_chirality_bonus
      :type:  int


   .. py:attribute:: bond_stereo_bonus
      :type:  int


   .. py:property:: isomer_specificity_bonus
      :type: int



   .. py:property:: smiles_length_bonus
      :type: int



.. py:function:: 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.


.. py:function:: score_structure_groups(candidates: list[moleculeresolver.resolution.models.StructureGroupCandidate]) -> list[moleculeresolver.resolution.models.WeightedStructureScore]

   Score grouped structures with explicit weighted components.


.. py:function:: select_best_scored_structure(scored_structures: list[moleculeresolver.resolution.models.WeightedStructureScore]) -> moleculeresolver.resolution.models.WeightedStructureScore

   Deterministically select the strongest structure candidate.