moleculeresolver.molecule
=========================

.. py:module:: moleculeresolver.molecule


Classes
-------

.. autoapisummary::

   moleculeresolver.molecule.Molecule


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

.. py:class:: Molecule

   Represents a molecule with various properties and identifiers.

   Attributes:
       SMILES (Optional[str]): The SMILES (Simplified Molecular Input Line Entry System) representation of the molecule.

       synonyms (Optional[list[str]]): A list of alternative names or synonyms for the molecule.

       CAS (Optional[list[str]]): A list of CAS (Chemical Abstracts Service) registry numbers for the molecule.

       additional_information (Optional[str]): Any additional information about the molecule.

       mode (Optional[str]): The mode associated with the molecule.
       
       service (Optional[str]): The service associated with the molecule.

       number_of_crosschecks (Optional[int]): The number of cross-checks performed on the molecule.

       identifier (Optional[str]): A unique identifier for the molecule.

       found_molecules (Optional[list]): A list of related molecules found during processing.


   .. py:attribute:: SMILES
      :type:  Optional[str]
      :value: None



   .. py:attribute:: synonyms
      :type:  Optional[List[str]]
      :value: []



   .. py:attribute:: CAS
      :type:  Optional[List[str]]
      :value: []



   .. py:attribute:: additional_information
      :type:  Optional[str]
      :value: ''



   .. py:attribute:: mode
      :type:  Optional[str]
      :value: ''



   .. py:attribute:: service
      :type:  Optional[str]
      :value: ''



   .. py:attribute:: number_of_crosschecks
      :type:  Optional[int]
      :value: 1



   .. py:attribute:: identifier
      :type:  Optional[str]
      :value: ''



   .. py:attribute:: found_molecules
      :type:  Optional[list]
      :value: []



   .. py:method:: to_dict(found_molecules: Optional[str] = 'recursive') -> Dict[str, Any]

      Convert the Molecule object to a dictionary.

      Args:
          found_molecules (Optional[str]): Determines how 'found_molecules' are handled.
              - If 'remove', the 'found_molecules' field will be excluded.
              - If 'recursive', 'found_molecules' will be recursively converted to dictionaries.

      Returns:
          Dict[str, Any]: A dictionary representation of the Molecule object.

      Note:
          This method creates a deep copy of the object's `__dict__` attribute.
          Depending on the `found_molecules` parameter, it may exclude or recursively convert
          the 'found_molecules' field before returning the dictionary.