feat: added classyfire module

app/modules/classyfire.py

@@ -0,0 +1,26 @@
+import requests
+import json
+
+async def classify(smiles):
+    url = "http://classyfire.wishartlab.com/queries/?format=json"
+
+    payload = json.dumps({
+        "label": "curl_test",
+        "query_input": smiles,
+        "query_type": "STRUCTURE"
+    })
+    headers = {
+        'Content-Type': 'application/json'
+    }
+    response = requests.request("POST", url, headers=headers, data=payload)
+    return response.json()
+
+
+async def result(id):
+    url = "http://classyfire.wishartlab.com/queries/"+str(id)+"?format=json"
+
+    headers = {
+        'Content-Type': 'application/json'
+    }
+    response = requests.request("GET", url, headers=headers, data={})
+    return response.json()

app/routers/chem.py

@@ -15,6 +15,7 @@
 from rdkit.Chem.rdMolDescriptors import Properties
 from STOUT import translate_forward, translate_reverse
 from app.modules.npscorer import getnp_score
+from app.modules.classyfire import classify, result
 
 router = APIRouter(
     prefix="/chem",
@@ -120,6 +121,19 @@ async def nplikeliness_score(smiles: Optional[str]):
     if smiles:
         np_score = getnp_score(smiles)
         return np_score
+
+
+@router.get("/classyfire/{smiles}/classify")
+async def classyfire_classify(smiles: Optional[str]):
+    if smiles:
+        data = await classify(smiles)
+        return data
+
+@router.get("/classyfire/{id}/result")
+async def classyfire_result(id: Optional[str]):
+    if id:
+        data = await result(id)
+        return data
 
 
 # @app.get("/molecules/", response_model=List[schemas.Molecule])