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

.. py:module:: moleculeresolver.resolution.models


Classes
-------

.. autoapisummary::

   moleculeresolver.resolution.models.StructureGroupCandidate
   moleculeresolver.resolution.models.WeightedStructureScore


Functions
---------

.. autoapisummary::

   moleculeresolver.resolution.models.build_structure_group_candidates


Module Contents
---------------

.. 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.