moleculeresolver.services

Submodules

• moleculeresolver.services.base
• moleculeresolver.services.cir_adapter
• moleculeresolver.services.opsin_adapter
• moleculeresolver.services.other_adapters
• moleculeresolver.services.pubchem_adapter
• moleculeresolver.services.registry

Classes

ServiceAdapter	Contract for a resolver service adapter.
ServiceSearchResult	Normalized single-service search result consumed by MoleculeResolver.
CIRServiceAdapter
OPSINServiceAdapter	Contract for a resolver service adapter.
CASRegistryServiceAdapter
ChEBIServiceAdapter
ChemeoServiceAdapter
CTSServiceAdapter
CompToxServiceAdapter
NISTServiceAdapter
SRSServiceAdapter
PubChemServiceAdapter	Contract for a resolver service adapter.
ServiceAdapterRegistry	Simple runtime registry for all service adapters.

Package Contents

class moleculeresolver.services.ServiceAdapter

Bases: abc.ABC

Contract for a resolver service adapter.

name: str

resolve(resolver: moleculeresolver.moleculeresolver.MoleculeResolver, flattened_identifiers: list[str], flattened_modes: list[str], required_formula: str | None, required_charge: int | None, required_structure_type: str | None) → ServiceSearchResult | None

Resolve by trying each identifier/mode pair in order.

abstractmethod resolve_one(resolver: moleculeresolver.moleculeresolver.MoleculeResolver, identifier: str, mode: str, required_formula: str | None, required_charge: int | None, required_structure_type: str | None) → ServiceSearchResult | None

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

class moleculeresolver.services.ServiceSearchResult

Normalized single-service search result consumed by MoleculeResolver.

molecule: moleculeresolver.molecule.Molecule

mode_used: str

identifier_used: str

additional_information: str | None

current_service: str

synonyms: list[str]

cas: set[str]

class moleculeresolver.services.CIRServiceAdapter

Bases: moleculeresolver.services.base.ServiceAdapter

name = 'cir'

resolve_one(resolver, identifier: str, mode: str, required_formula: str | None, required_charge: int | None, required_structure_type: str | None) → moleculeresolver.services.base.ServiceSearchResult | None

class moleculeresolver.services.OPSINServiceAdapter

Bases: moleculeresolver.services.base.ServiceAdapter

Contract for a resolver service adapter.

name = 'opsin'

resolve_one(resolver, identifier: str, mode: str, required_formula: str | None, required_charge: int | None, required_structure_type: str | None) → moleculeresolver.services.base.ServiceSearchResult | None

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

class moleculeresolver.services.CASRegistryServiceAdapter

Bases: _ModeDrivenAdapter

name = 'cas_registry'

fetch_method_name = 'get_molecule_from_CAS_registry'

_build_result(cmp, mode: str) → moleculeresolver.services.base.ServiceSearchResult

class moleculeresolver.services.ChEBIServiceAdapter

Bases: _ModeDrivenAdapter

name = 'chebi'

fetch_method_name = 'get_molecule_from_ChEBI'

_build_result(cmp, mode: str) → moleculeresolver.services.base.ServiceSearchResult

class moleculeresolver.services.ChemeoServiceAdapter

Bases: _ModeDrivenAdapter

name = 'chemeo'

fetch_method_name = 'get_molecule_from_Chemeo'

_build_result(cmp, mode: str) → moleculeresolver.services.base.ServiceSearchResult

class moleculeresolver.services.CTSServiceAdapter

Bases: _ModeDrivenAdapter

name = 'cts'

fetch_method_name = 'get_molecule_from_CTS'

_build_result(cmp, mode: str) → moleculeresolver.services.base.ServiceSearchResult

class moleculeresolver.services.CompToxServiceAdapter

Bases: _ModeDrivenAdapter

name = 'comptox'

fetch_method_name = 'get_molecule_from_CompTox'

_build_result(cmp, mode: str) → moleculeresolver.services.base.ServiceSearchResult

class moleculeresolver.services.NISTServiceAdapter

Bases: _ModeDrivenAdapter

name = 'nist'

fetch_method_name = 'get_molecule_from_NIST'

_build_result(cmp, mode: str) → moleculeresolver.services.base.ServiceSearchResult

class moleculeresolver.services.SRSServiceAdapter

Bases: _ModeDrivenAdapter

name = 'srs'

fetch_method_name = 'get_molecule_from_SRS'

_build_result(cmp, mode: str) → moleculeresolver.services.base.ServiceSearchResult

class moleculeresolver.services.PubChemServiceAdapter

Bases: moleculeresolver.services.base.ServiceAdapter

Contract for a resolver service adapter.

name = 'pubchem'

resolve_one(resolver, identifier: str, mode: str, required_formula: str | None, required_charge: int | None, required_structure_type: str | None) → moleculeresolver.services.base.ServiceSearchResult | None

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

class moleculeresolver.services.ServiceAdapterRegistry

Simple runtime registry for all service adapters.

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

register(adapter: moleculeresolver.services.base.ServiceAdapter) → None

get(service_name: str) → moleculeresolver.services.base.ServiceAdapter | None

names() → list[str]