Example with CI - precommited

.github/workflows/modal.yml

@@ -23,4 +23,4 @@ jobs:
           MODAL_TOKEN_ID: ${{ secrets.MODAL_TOKEN_ID }}
           CHEMENV_NAME: "-dev"
       - name: Run tests
-        run: pytest tests/
+        run: pytest tests/

tests/conftest.py

@@ -1,7 +1,8 @@
 import os
 import pytest
 
+
 @pytest.fixture(scope="function")
 def app_name():
     chemenv_name = os.getenv("CHEMENV_NAME", "")
-    return f"chemenv{chemenv_name}"
+    return f"chemenv{chemenv_name}"

tests/test_cheminf.py

@@ -1,6 +1,7 @@
 import pytest
 import modal
 
+
 @pytest.mark.asyncio
 async def test_tanimoto(app_name):
     fxn = modal.Function.lookup(app_name, "tanimoto")

tools/cheminf/cheminf.py

@@ -19,5 +19,5 @@ def tanimoto(s1: str, s2: str) -> float:
         fp1 = AllChem.GetMorganFingerprintAsBitVect(mol1, 2, nBits=2048)
         fp2 = AllChem.GetMorganFingerprintAsBitVect(mol2, 2, nBits=2048)
         return DataStructs.TanimotoSimilarity(fp1, fp2)
-    except (TypeError, ValueError, AttributeError):
-        return "Error: Not a valid SMILES string"
+    except (TypeError, ValueError, AttributeError) as e:
+        raise ValueError("Invalid SMILES strings") from e

tools/deploy.py

@@ -9,5 +9,3 @@
     chemenv_name = f"-{chemenv_name}"
 app = App(f"chemenv{chemenv_name}")
 app.include(cheminf_app)
-
-