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import enum |
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import logging |
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from dataclasses import dataclass |
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from typing import Sequence, Optional, Set |
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from pocketutils.core.dot_dict import NestedDotDict |
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from mandos import logger |
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from mandos.search.chembl._activity_search import _ActivitySearch, _ActivityHit |
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from mandos.model.chembl_support import ChemblCompound, AssayType |
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from mandos.model.chembl_support.chembl_target_graphs import ChemblTargetGraph |
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@dataclass(frozen=True, order=True, repr=True) |
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class FunctionalHit(_ActivityHit): |
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""" |
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An "activity" hit of type "F" for a compound. |
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""" |
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tissue: Optional[str] |
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cell_type: Optional[str] |
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subcellular_region: Optional[str] |
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class FunctionalSearch(_ActivitySearch[FunctionalHit]): |
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""" |
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Search for ``activity`` of type "F". |
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""" |
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@property |
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def data_source(self) -> str: |
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return "ChEMBL :: functional activity" |
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@classmethod |
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def allowed_assay_types(cls) -> Set[str]: |
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return {"F"} |
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def to_hit( |
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self, |
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lookup: str, |
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compound: ChemblCompound, |
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data: NestedDotDict, |
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best_target: ChemblTargetGraph, |
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) -> Sequence[FunctionalHit]: |
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# these must match the constructor of the Hit, |
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# EXCEPT for object_id and object_name, which come from traversal |
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from_super = self._extract(lookup, compound, data) |
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hit = FunctionalHit( |
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record_id=from_super.req_as("activity_id", str), |
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origin_inchikey=lookup, |
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matched_inchikey=compound.inchikey, |
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compound_id=compound.chid, |
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compound_name=compound.name, |
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predicate="has functional activity for", |
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object_id=best_target.chembl, |
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object_name=best_target.name, |
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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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exact_target_id=from_super.req_as("target_chembl_id", str), |
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taxon_id=from_super.get("taxon_id"), |
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taxon_name=from_super.get("taxon_name"), |
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src_id=from_super.req_as("src_id", str), |
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tissue=from_super.get_as("tissue", str), |
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cell_type=from_super.get_as("cell_type", str), |
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subcellular_region=from_super.get("subcellular_region", str), |
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) |
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return [hit] |
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71
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__all__ = ["FunctionalHit", "FunctionalSearch"] |
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dmyersturnbull /
mandos
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