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""" |
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An abstraction for the ChEMBL REST API. |
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Designed to facilitate testing, but also improves static type checking. |
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""" |
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from __future__ import annotations |
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import abc |
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from typing import Any, Callable, Iterator, Mapping, Optional, Sequence |
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import decorateme |
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from pocketutils.core.dot_dict import NestedDotDict |
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@decorateme.auto_repr_str() |
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class ChemblFilterQuery(metaclass=abc.ABCMeta): |
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""" |
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Wraps the result of calling ``filter`` on a ChEMBL query. |
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Supports iterating over results (``__iter__`), getting a single item (``__getitem__`), |
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and calling ``only(lst)``. |
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""" |
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def only(self, items: Sequence[str]) -> ChemblFilterQuery: |
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""" |
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Turns this into a query for a single record. |
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""" |
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raise NotImplementedError() |
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def __getitem__(self, item: int) -> NestedDotDict: |
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raise NotImplementedError() |
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def __len__(self) -> int: |
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raise NotImplementedError() |
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def __iter__(self) -> Iterator[NestedDotDict]: |
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raise NotImplementedError() |
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@classmethod |
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def mock(cls, items: Sequence[dict]): |
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""" |
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Mocks. |
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""" |
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class F(ChemblFilterQuery): |
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def only(self, _: Sequence[str]) -> ChemblFilterQuery: |
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return self |
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def __getitem__(self, item: int) -> NestedDotDict: |
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return NestedDotDict(items[item]) |
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def __len__(self) -> int: |
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return len(items) |
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def __iter__(self) -> Iterator[NestedDotDict]: |
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return iter([NestedDotDict(x) for x in items]) |
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return F() |
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@classmethod |
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def wrap(cls, query): |
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""" |
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Wraps. |
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""" |
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class F(ChemblFilterQuery): |
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def only(self, items: Sequence[str]) -> ChemblFilterQuery: |
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# TODO technically not returning this |
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return getattr(query, "only")(items) |
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def __getitem__(self, item: int) -> NestedDotDict: |
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return NestedDotDict(query[item]) |
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def __len__(self) -> int: |
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return len(query) |
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def __iter__(self) -> Iterator[NestedDotDict]: |
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return iter([NestedDotDict(x) for x in query]) |
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return F() |
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@decorateme.auto_repr_str() |
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class ChemblEntrypoint: |
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""" |
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Wraps just part of a node in the ChEMBL REST API. |
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Ex ``Chembl.target``. |
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""" |
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def filter(self, **kwargs) -> ChemblFilterQuery: |
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raise NotImplementedError() |
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def get(self, arg: str) -> Optional[NestedDotDict]: |
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raise NotImplementedError() |
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@classmethod |
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def mock( |
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cls, |
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get_items: Mapping[str, dict], |
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filter_items: Optional[Callable[[Mapping[str, Any]], Sequence[dict]]] = None, |
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) -> ChemblEntrypoint: |
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""" |
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Args: |
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get_items: Map from single arg for calling ``get`` to the item to return |
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filter_items: Map from kwarg-set for calling ``filter`` to the list of items to return; |
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If None, returns ``items`` in all cases |
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""" |
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class X(ChemblEntrypoint): |
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def filter(self, **kwargs) -> ChemblFilterQuery: |
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if filter_items is None: |
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return ChemblFilterQuery.mock(list(get_items.values())) |
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items = filter_items(kwargs) |
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return ChemblFilterQuery.mock(items) |
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def get(self, arg: str) -> Optional[NestedDotDict]: |
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return NestedDotDict(get_items[arg]) |
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return X() |
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@classmethod |
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def wrap(cls, obj) -> ChemblEntrypoint: |
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""" |
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Wraps. |
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""" |
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class X(ChemblEntrypoint): |
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def filter(self, **kwargs) -> ChemblFilterQuery: |
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query = getattr(obj, "filter")(**kwargs) |
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return ChemblFilterQuery.wrap(query) |
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def get(self, arg: str) -> Optional[NestedDotDict]: |
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return NestedDotDict(getattr(obj, "get")(arg)) |
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return X() |
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class ChemblApi(metaclass=abc.ABCMeta): |
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""" |
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Wraps the whole ChEMBL API. |
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""" |
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@property |
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def activity(self) -> ChemblEntrypoint: |
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return self.__dict__["activity"] |
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@property |
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def assay(self) -> ChemblEntrypoint: |
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return self.__dict__["assay"] |
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@property |
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def atc_class(self) -> ChemblEntrypoint: |
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return self.__dict__["atc_class"] |
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@property |
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def drug(self) -> ChemblEntrypoint: |
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return self.__dict__["drug"] |
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@property |
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def drug_indication(self) -> ChemblEntrypoint: |
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return self.__dict__["drug_indication"] |
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@property |
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def mechanism(self) -> ChemblEntrypoint: |
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return self.__dict__["mechanism"] |
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@property |
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def molecule(self) -> ChemblEntrypoint: |
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return self.__dict__["molecule"] |
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@property |
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def molecule_form(self) -> ChemblEntrypoint: |
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return self.__dict__["molecule_form"] |
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@property |
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def organism(self) -> ChemblEntrypoint: |
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return self.__dict__["mechanism"] |
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@property |
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def go_slim(self) -> ChemblEntrypoint: |
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return self.__dict__["go_slim"] |
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@property |
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def target(self) -> ChemblEntrypoint: |
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return self.__dict__["target"] |
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@property |
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def target_relation(self) -> ChemblEntrypoint: |
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return self.__dict__["target_relation"] |
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@property |
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def protein_class(self) -> ChemblEntrypoint: |
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return self.__dict__["protein_class"] |
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@property |
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def target_component(self) -> ChemblEntrypoint: |
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return self.__dict__["target_component"] |
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@property |
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def target_prediction(self) -> ChemblEntrypoint: |
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return self.__dict__["target_prediction"] |
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def __getattribute__(self, item: str) -> ChemblEntrypoint: |
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raise NotImplementedError() |
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@classmethod |
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def mock(cls, entrypoints: Mapping[str, ChemblEntrypoint]) -> ChemblApi: |
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@decorateme.auto_repr_str() |
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class X(ChemblApi): |
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def __getattribute__(self, item: str) -> ChemblEntrypoint: |
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return entrypoints[item] |
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X.__name__ = f"MockedChemblApi({entrypoints})" |
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return X() |
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@classmethod |
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def wrap(cls, obj) -> ChemblApi: |
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class X(ChemblApi): |
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def __getattribute__(self, item: str) -> ChemblEntrypoint: |
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return ChemblEntrypoint.wrap(getattr(obj, item)) |
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def __repr__(self): |
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return f"ChemblApi(Wrapped: {obj})" |
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def __str__(self): |
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return repr(self) |
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return X() |
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__all__ = [ |
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"ChemblApi", |
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"ChemblEntrypoint", |
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"ChemblFilterQuery", |
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] |
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