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import dataclasses |
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from dataclasses import dataclass |
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from typing import Optional, Sequence |
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from typeddfs import TypedDfs |
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@dataclass(frozen=True, repr=True, order=True) |
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class Triple: |
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""" |
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Compound, predicate, object. |
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""" |
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inchikey: str |
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compound_id: str |
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compound_name: str |
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predicate: str |
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object_name: str |
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object_id: str |
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@property |
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def statement(self) -> str: |
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""" |
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Returns a simple text statement. |
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""" |
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return f'"{self.inchikey}"\t"{self.predicate}"\t"{self.object_name}"' |
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@dataclass(frozen=True, order=True, repr=True) |
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class AbstractHit: |
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""" |
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An abstract annotation (statement type), which may support additional fields. |
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""" |
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record_id: Optional[str] |
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origin_inchikey: str |
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matched_inchikey: str |
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compound_id: str |
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compound_name: str |
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predicate: str |
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object_id: str |
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object_name: str |
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search_key: str |
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search_class: str |
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data_source: str |
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def to_triple(self) -> Triple: |
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return Triple( |
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inchikey=self.origin_inchikey, |
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compound_id=self.compound_id, |
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compound_name=self.compound_name, |
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predicate=self.predicate, |
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object_id=self.object_id, |
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object_name=self.object_name, |
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) |
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def __hash__(self): |
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return hash(self.record_id) |
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@property |
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def universal_id(self) -> str: |
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""" |
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Gets an identifier (a hex key) that uniquely identifies the record by its unique attributes. |
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Does **NOT** distinguish between hits with duplicate information and does **NOT** |
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include ``record_id``. |
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Returns: |
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A 64-character hexadecimal string |
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""" |
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# excluding record_id only because it's not available for some hit types |
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# we'd rather immediately see duplicates if the exist |
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fields = { |
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field |
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for field in self.fields() |
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if field |
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not in {"record_id", "origin_inchikey", "compound_name", "search_key", "search_class"} |
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} |
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return hex(hash(tuple([getattr(self, f) for f in fields]))) |
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@classmethod |
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def fields(cls) -> Sequence[str]: |
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""" |
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Finds the list of fields in this class by reflection. |
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""" |
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return [f.name for f in dataclasses.fields(cls)] |
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HitFrame = ( |
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TypedDfs.typed("HitFrame") |
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.require("record_id") |
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.require("inchikey", "compound_id", "compound_name") |
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.require("predicate") |
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.require("object_id", "object_name") |
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.require("search_key", "search_class", "data_source") |
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).build() |
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__all__ = ["AbstractHit", "Triple", "HitFrame"] |
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dmyersturnbull /
mandos
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