moleculeresolver.services
=========================

.. py:module:: moleculeresolver.services


Submodules
----------

.. toctree::
   :maxdepth: 1

   /autoapi/moleculeresolver/services/base/index
   /autoapi/moleculeresolver/services/cir_adapter/index
   /autoapi/moleculeresolver/services/opsin_adapter/index
   /autoapi/moleculeresolver/services/other_adapters/index
   /autoapi/moleculeresolver/services/pubchem_adapter/index
   /autoapi/moleculeresolver/services/registry/index


Classes
-------

.. autoapisummary::

   moleculeresolver.services.ServiceAdapter
   moleculeresolver.services.ServiceSearchResult
   moleculeresolver.services.CIRServiceAdapter
   moleculeresolver.services.OPSINServiceAdapter
   moleculeresolver.services.CASRegistryServiceAdapter
   moleculeresolver.services.ChEBIServiceAdapter
   moleculeresolver.services.ChemeoServiceAdapter
   moleculeresolver.services.CTSServiceAdapter
   moleculeresolver.services.CompToxServiceAdapter
   moleculeresolver.services.NISTServiceAdapter
   moleculeresolver.services.SRSServiceAdapter
   moleculeresolver.services.PubChemServiceAdapter
   moleculeresolver.services.ServiceAdapterRegistry


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

.. py:class:: ServiceAdapter

   Bases: :py:obj:`abc.ABC`


   Contract for a resolver service adapter.


   .. py:attribute:: name
      :type:  str


   .. py:method:: resolve(resolver: moleculeresolver.moleculeresolver.MoleculeResolver, flattened_identifiers: list[str], flattened_modes: list[str], required_formula: Optional[str], required_charge: Optional[int], required_structure_type: Optional[str]) -> Optional[ServiceSearchResult]

      Resolve by trying each identifier/mode pair in order.



   .. py:method:: resolve_one(resolver: moleculeresolver.moleculeresolver.MoleculeResolver, identifier: str, mode: str, required_formula: Optional[str], required_charge: Optional[int], required_structure_type: Optional[str]) -> Optional[ServiceSearchResult]
      :abstractmethod:


      Resolve one identifier/mode pair for this adapter or return None.



.. py:class:: ServiceSearchResult

   Normalized single-service search result consumed by MoleculeResolver.


   .. py:attribute:: molecule
      :type:  moleculeresolver.molecule.Molecule


   .. py:attribute:: mode_used
      :type:  str


   .. py:attribute:: identifier_used
      :type:  str


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


   .. py:attribute:: current_service
      :type:  str


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


   .. py:attribute:: cas
      :type:  set[str]


.. py:class:: CIRServiceAdapter

   Bases: :py:obj:`moleculeresolver.services.base.ServiceAdapter`


   .. py:attribute:: name
      :value: 'cir'



   .. py:method:: resolve_one(resolver, identifier: str, mode: str, required_formula: Optional[str], required_charge: Optional[int], required_structure_type: Optional[str]) -> Optional[moleculeresolver.services.base.ServiceSearchResult]


.. py:class:: OPSINServiceAdapter

   Bases: :py:obj:`moleculeresolver.services.base.ServiceAdapter`


   Contract for a resolver service adapter.


   .. py:attribute:: name
      :value: 'opsin'



   .. py:method:: resolve_one(resolver, identifier: str, mode: str, required_formula: Optional[str], required_charge: Optional[int], required_structure_type: Optional[str]) -> Optional[moleculeresolver.services.base.ServiceSearchResult]

      Resolve one identifier/mode pair for this adapter or return None.



.. py:class:: CASRegistryServiceAdapter

   Bases: :py:obj:`_ModeDrivenAdapter`


   .. py:attribute:: name
      :value: 'cas_registry'



   .. py:attribute:: fetch_method_name
      :value: 'get_molecule_from_CAS_registry'



   .. py:method:: _build_result(cmp, mode: str) -> moleculeresolver.services.base.ServiceSearchResult


.. py:class:: ChEBIServiceAdapter

   Bases: :py:obj:`_ModeDrivenAdapter`


   .. py:attribute:: name
      :value: 'chebi'



   .. py:attribute:: fetch_method_name
      :value: 'get_molecule_from_ChEBI'



   .. py:method:: _build_result(cmp, mode: str) -> moleculeresolver.services.base.ServiceSearchResult


.. py:class:: ChemeoServiceAdapter

   Bases: :py:obj:`_ModeDrivenAdapter`


   .. py:attribute:: name
      :value: 'chemeo'



   .. py:attribute:: fetch_method_name
      :value: 'get_molecule_from_Chemeo'



   .. py:method:: _build_result(cmp, mode: str) -> moleculeresolver.services.base.ServiceSearchResult


.. py:class:: CTSServiceAdapter

   Bases: :py:obj:`_ModeDrivenAdapter`


   .. py:attribute:: name
      :value: 'cts'



   .. py:attribute:: fetch_method_name
      :value: 'get_molecule_from_CTS'



   .. py:method:: _build_result(cmp, mode: str) -> moleculeresolver.services.base.ServiceSearchResult


.. py:class:: CompToxServiceAdapter

   Bases: :py:obj:`_ModeDrivenAdapter`


   .. py:attribute:: name
      :value: 'comptox'



   .. py:attribute:: fetch_method_name
      :value: 'get_molecule_from_CompTox'



   .. py:method:: _build_result(cmp, mode: str) -> moleculeresolver.services.base.ServiceSearchResult


.. py:class:: NISTServiceAdapter

   Bases: :py:obj:`_ModeDrivenAdapter`


   .. py:attribute:: name
      :value: 'nist'



   .. py:attribute:: fetch_method_name
      :value: 'get_molecule_from_NIST'



   .. py:method:: _build_result(cmp, mode: str) -> moleculeresolver.services.base.ServiceSearchResult


.. py:class:: SRSServiceAdapter

   Bases: :py:obj:`_ModeDrivenAdapter`


   .. py:attribute:: name
      :value: 'srs'



   .. py:attribute:: fetch_method_name
      :value: 'get_molecule_from_SRS'



   .. py:method:: _build_result(cmp, mode: str) -> moleculeresolver.services.base.ServiceSearchResult


.. py:class:: PubChemServiceAdapter

   Bases: :py:obj:`moleculeresolver.services.base.ServiceAdapter`


   Contract for a resolver service adapter.


   .. py:attribute:: name
      :value: 'pubchem'



   .. py:method:: resolve_one(resolver, identifier: str, mode: str, required_formula: Optional[str], required_charge: Optional[int], required_structure_type: Optional[str]) -> Optional[moleculeresolver.services.base.ServiceSearchResult]

      Resolve one identifier/mode pair for this adapter or return None.



.. py:class:: ServiceAdapterRegistry

   Simple runtime registry for all service adapters.


   .. py:attribute:: _adapters
      :type:  dict[str, moleculeresolver.services.base.ServiceAdapter]


   .. py:method:: register(adapter: moleculeresolver.services.base.ServiceAdapter) -> None


   .. py:method:: get(service_name: str) -> Optional[moleculeresolver.services.base.ServiceAdapter]


   .. py:method:: names() -> list[str]