From ecb27d1838f14fbd61685e225a2a7994685a8523 Mon Sep 17 00:00:00 2001
From: Andrew White <white.d.andrew@gmail.com>
Date: Fri, 19 Jul 2024 11:20:24 -0700
Subject: [PATCH] Example with CI - precommited

---
 .github/workflows/modal.yml | 2 +-
 tests/conftest.py           | 3 ++-
 tests/test_cheminf.py       | 1 +
 tools/cheminf/cheminf.py    | 4 ++--
 tools/deploy.py             | 2 --
 5 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/.github/workflows/modal.yml b/.github/workflows/modal.yml
index a949911..104128f 100644
--- a/.github/workflows/modal.yml
+++ b/.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/
\ No newline at end of file
+        run: pytest tests/
diff --git a/tests/conftest.py b/tests/conftest.py
index 6409c40..0913382 100644
--- a/tests/conftest.py
+++ b/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}"
\ No newline at end of file
+    return f"chemenv{chemenv_name}"
diff --git a/tests/test_cheminf.py b/tests/test_cheminf.py
index 0d14c53..dd91a3b 100644
--- a/tests/test_cheminf.py
+++ b/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")
diff --git a/tools/cheminf/cheminf.py b/tools/cheminf/cheminf.py
index e5dba2c..868dd63 100644
--- a/tools/cheminf/cheminf.py
+++ b/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
diff --git a/tools/deploy.py b/tools/deploy.py
index 333e5a4..3e306c6 100644
--- a/tools/deploy.py
+++ b/tools/deploy.py
@@ -9,5 +9,3 @@
     chemenv_name = f"-{chemenv_name}"
 app = App(f"chemenv{chemenv_name}")
 app.include(cheminf_app)
-
-