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# genesis/api_clients/chembl_api.py
import os
import requests
CHEMBL_BASE_URL = "https://www.ebi.ac.uk/chembl/api/data"
def _chembl_get(endpoint: str, params: dict = None):
"""
Generic ChEMBL GET request helper.
"""
url = f"{CHEMBL_BASE_URL}/{endpoint}"
res = requests.get(url, params=params)
res.raise_for_status()
return res.json()
# -----------------------
# Drug & Compound Search
# -----------------------
def search_drug_by_name(drug_name: str, limit: int = 5):
"""
Search for a drug/compound by name in ChEMBL.
"""
params = {"pref_name__icontains": drug_name, "limit": limit}
return _chembl_get("molecule", params)
def get_drug_details(chembl_id: str):
"""
Retrieve detailed information for a specific ChEMBL compound.
"""
return _chembl_get(f"molecule/{chembl_id}")
# -----------------------
# Target & Mechanism
# -----------------------
def search_target_by_name(target_name: str, limit: int = 5):
"""
Search for a biological target (e.g., protein) by name.
"""
params = {"pref_name__icontains": target_name, "limit": limit}
return _chembl_get("target", params)
def get_target_details(chembl_target_id: str):
"""
Retrieve target details from ChEMBL.
"""
return _chembl_get(f"target/{chembl_target_id}")
def get_mechanism_of_action(chembl_id: str):
"""
Retrieve the mechanism of action for a given compound.
"""
params = {"molecule_chembl_id": chembl_id}
return _chembl_get("mechanism", params)
# -----------------------
# Bioactivity Data
# -----------------------
def get_bioactivity_for_target(chembl_target_id: str, limit: int = 10):
"""
Get bioactivity data (IC50, Ki, etc.) for a target.
"""
params = {"target_chembl_id": chembl_target_id, "limit": limit}
return _chembl_get("activity", params)
def get_bioactivity_for_drug(chembl_id: str, limit: int = 10):
"""
Get bioactivity data for a compound.
"""
params = {"molecule_chembl_id": chembl_id, "limit": limit}
return _chembl_get("activity", params)
# -----------------------
# Clinical Candidates
# -----------------------
def get_clinical_candidates(drug_name: str):
"""
Find drugs in clinical trials from ChEMBL.
"""
compounds = search_drug_by_name(drug_name, limit=1)
if compounds["page_meta"]["total_count"] > 0:
chembl_id = compounds["molecules"][0]["molecule_chembl_id"]
return get_mechanism_of_action(chembl_id)
return None
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