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import re |
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from dataclasses import dataclass |
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from typing import Sequence, Optional |
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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 DrugbankDdiHit(PubchemHit): |
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"""""" |
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type: str |
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effect_target: Optional[str] |
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change: Optional[str] |
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description: str |
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class DrugbankDdiSearch(PubchemSearch[DrugbankDdiHit]): |
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"""""" |
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@property |
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def data_source(self) -> str: |
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return "DrugBank" |
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def find(self, inchikey: str) -> Sequence[DrugbankDdiHit]: |
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data = self.api.fetch_data(inchikey) |
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hits = [] |
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for dd in data.biomolecular_interactions_and_pathways.drugbank_ddis: |
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kind = self._guess_type(dd.description) |
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up_or_down = self._guess_up_down(dd.description) |
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spec = None |
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if kind == "risk": |
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spec = self._guess_adverse(dd.description) |
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elif kind == "activity": |
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spec = self._guess_activity(dd.description) |
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elif kind == "PK": |
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spec = self._guess_pk(dd.description) |
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elif kind == "efficacy": |
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spec = self._guess_efficacy(dd.description) |
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hits.append( |
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DrugbankDdiHit( |
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record_id=None, |
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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="has DDI with", |
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object_id=dd.drug_drugbank_id, |
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object_name=dd.drug_drugbank_id, |
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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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type=kind, |
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effect_target=spec, |
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change=up_or_down, |
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description=dd.description, |
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) |
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) |
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return hits |
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def _guess_up_down(self, desc: str) -> str: |
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if "increase" in desc: |
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return "increase" |
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elif "decrease" in desc: |
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return "decrease" |
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return "unknown" |
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def _guess_efficacy(self, desc: str) -> Optional[str]: |
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match = re.compile("efficacy of (.+)").search(desc) |
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if match is None or match.group(1) is None: |
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return None |
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split = match.group(1).split(" can") |
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if len(split) != 2: |
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return None |
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return split[0].strip() |
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View Code Duplication |
def _guess_activity(self, desc: str) -> Optional[str]: |
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match = re.compile("may increase the (.+)").search(desc) |
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if match is None or match.group(1) is None: |
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match = re.compile("may decrease the (.+)").search(desc) |
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if match is None or match.group(1) is None: |
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return None |
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split = re.compile("activities").split(match.group(1)) |
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if len(split) != 2: |
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return None |
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return split[0].strip() |
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View Code Duplication |
def _guess_adverse(self, desc: str) -> Optional[str]: |
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match = re.compile(" risk or severity of (.+)").search(desc) |
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if match is None or match.group(1) is None: |
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match = re.compile(" risk of (.+)").search(desc) |
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if match is None or match.group(1) is None: |
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return None |
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split = re.compile(" (?:can)|(?:may) be").split(match.group(1)) |
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if len(split) != 2: |
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return None |
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return split[0].strip() |
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def _guess_pk(self, desc: str) -> Optional[str]: |
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match = re.compile("^The (.+)").search(desc) |
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if match is not None and match.group(1) is not None: |
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split = re.compile("can be").split(match.group(1)) |
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if len(split) == 2: |
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return split[0].strip() |
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# try another way |
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match = re.compile("may increase the (.+)").search(desc) |
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if match is None or match.group(1) is None: |
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match = re.compile("may decrease the (.+)").search(desc) |
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if match is None or match.group(1) is None: |
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return None |
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split = re.compile("which").split(match.group(1)) |
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if len(split) != 2: |
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return None |
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return split[0].strip() |
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def _guess_type(self, desc: str) -> str: |
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for k, v in { |
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"serum concentration": "PK", |
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"metabolism": "PK", |
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"absorption": "PK", |
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"excretion": "PK", |
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"risk": "risk", |
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"severity": "risk", |
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"adverse": "risk", |
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"activities": "activity", |
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"activity": "activity", |
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"efficacy": "efficacy", |
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}.items(): |
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if k in desc: |
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return v |
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return "unknown" |
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__all__ = ["DrugbankDdiHit", "DrugbankDdiSearch"] |
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