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from dataclasses import dataclass |
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from typing import Sequence, TypeVar, Set |
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from mandos.model.pubchem_api import PubchemApi |
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from mandos.model.pubchem_support.pubchem_models import DrugbankTargetType, DrugbankInteraction |
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from mandos.search.pubchem import PubchemHit, PubchemSearch |
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@dataclass(frozen=True, order=True, repr=True) |
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class _DrugbankInteractionHit(PubchemHit): |
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"""""" |
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gene_symbol: str |
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protein_id: str |
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target_type: str |
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target_name: str |
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general_function: str |
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@dataclass(frozen=True, order=True, repr=True) |
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class DrugbankTargetHit(_DrugbankInteractionHit): |
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"""""" |
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@dataclass(frozen=True, order=True, repr=True) |
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class DrugbankGeneralFunctionHit(_DrugbankInteractionHit): |
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"""""" |
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T = TypeVar("T", bound=_DrugbankInteractionHit, covariant=True) |
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class _DrugbankInteractionSearch(PubchemSearch[T]): |
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def __init__(self, key: str, api: PubchemApi, target_types: Set[DrugbankTargetType]): |
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super().__init__(key, api) |
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self.target_types = target_types |
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"""""" |
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@classmethod |
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def _get_obj(cls, dd: DrugbankInteraction) -> str: |
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raise NotImplementedError() |
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@classmethod |
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def _get_predicate(cls, dd: DrugbankInteraction) -> str: |
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raise NotImplementedError() |
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def find(self, inchikey: str) -> Sequence[T]: |
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data = self.api.fetch_data(inchikey) |
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# noinspection PyPep8Naming |
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H = self.__class__.get_h() |
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return [ |
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H( |
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record_id=dd.record_id, |
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origin_inchikey=inchikey, |
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matched_inchikey=data.names_and_identifiers.inchikey, |
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compound_id=str(data.cid), |
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compound_name=data.name, |
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predicate=self._get_predicate(dd), |
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object_id=self._get_obj(dd), |
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object_name=self._get_obj(dd), |
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search_key=self.key, |
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search_class=self.search_class, |
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data_source=self.data_source, |
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gene_symbol=dd.gene_symbol, |
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protein_id=dd.protein_id, |
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target_type=dd.target_type.name, |
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target_name=dd.target_name, |
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general_function=dd.general_function, |
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) |
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for dd in data.biomolecular_interactions_and_pathways.drugbank_interactions |
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if dd.target_type in self.target_types |
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] |
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class DrugbankTargetSearch(_DrugbankInteractionSearch[_DrugbankInteractionHit]): |
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"""""" |
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@property |
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def data_source(self) -> str: |
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return "DrugBank :: target interactions" |
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@classmethod |
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def _get_obj(cls, dd: DrugbankInteraction) -> str: |
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return dd.target_name |
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@classmethod |
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def _get_predicate(cls, dd: DrugbankInteraction) -> str: |
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return dd.target_type.name + ("" if dd.action is None else (" :: " + dd.action) + " on") |
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class DrugbankGeneralFunctionSearch(_DrugbankInteractionSearch[_DrugbankInteractionHit]): |
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"""""" |
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@property |
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def data_source(self) -> str: |
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return "DrugBank :: non-target interactions" |
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@classmethod |
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def _get_obj(cls, dd: DrugbankInteraction) -> str: |
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return dd.target_name if dd.general_function is None else dd.general_function |
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@classmethod |
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def _get_predicate(cls, dd: DrugbankInteraction) -> str: |
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return ("action" if dd.action is None else dd.action) + " on" |
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__all__ = [ |
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"DrugbankTargetHit", |
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"DrugbankGeneralFunctionHit", |
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"DrugbankTargetSearch", |
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"DrugbankGeneralFunctionSearch", |
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] |
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