feat: Add npscore and depict tests

app/modules/depict.py

@@ -12,8 +12,7 @@ def getCDKDepiction(smiles: str, molSize=(512, 512), rotate=0, unicolor=False):
     Args:
             smiles (string): SMILES string given by the user.
     Returns:
-            imag (PIL): CDK Structure Depiction as a pillow image.
-            image (png): CDK Structure Depiction as a PNG image.
+            image (SVG): CDK Structure Depiction as a SVG image.
     """
     cdk_base = "org.openscience.cdk"
     StandardGenerator = JClass(
@@ -70,8 +69,7 @@ def getRDKitDepiction(smiles, molSize=(512, 512), rotate=0, kekulize=True):
     Args:
             smiles (string): SMILES string given by the user.
     Returns:
-            imag (PIL): CDK Structure Depiction as a pillow image.
-            image (png): CDK Structure Depiction as a PNG image.
+            image (SVG): RDKit Structure Depiction as a SVG image.
     """
     if any(char.isspace() for char in smiles):
         smiles = smiles.replace(" ", "+")

tests/test_functions.py

@@ -1,9 +1,80 @@
 import pytest
 import selfies as sf
+from app.modules.depict import getRDKitDepiction, getCDKDepiction
+from app.modules.npscorer import getNPScore
 from STOUT import translate_forward, translate_reverse
 from DECIMER import predict_SMILES
 
 
+@pytest.fixture
+def test_smiles():
+    return "CN1C=NC2=C1C(=O)N(C(=O)N2C)C"
+
+
+def test_npscore(test_smiles):
+    expected_result = "-1.09"
+    actual_result = getNPScore(test_smiles)
+    assert expected_result == actual_result
+
+
+# RDKit Depiction tests
+def test_getRDKitDepiction(test_smiles):
+    svg = getRDKitDepiction(test_smiles)
+    assert isinstance(svg, str)
+    assert "svg" in svg
+    assert "Error" not in svg
+
+
+def test_getRDKitDepiction_kekulize(test_smiles):
+    svg = getRDKitDepiction(test_smiles, kekulize=False)
+    assert isinstance(svg, str)
+    assert "svg" in svg
+    assert "Error" not in svg
+
+
+def test_getRDKitDepiction_rotate(test_smiles):
+    svg = getRDKitDepiction(test_smiles, rotate=90)
+    assert isinstance(svg, str)
+    assert "svg" in svg
+    assert "Error" not in svg
+
+
+def test_getRDKitDepiction_size(test_smiles):
+    svg = getRDKitDepiction(test_smiles, molSize=(512, 512))
+    assert isinstance(svg, str)
+    assert "svg" in svg
+    assert "Error" not in svg
+
+
+# CDK depiction tests
+def test_getCDKDepiction(test_smiles):
+    svg = getCDKDepiction(test_smiles)
+    assert isinstance(svg, str)
+    assert "svg" in svg
+    assert "Error" not in svg
+
+
+def test_getCDKDepiction_unicolor(test_smiles):
+    svg = getCDKDepiction(test_smiles, unicolor=True)
+    assert isinstance(svg, str)
+    assert "svg" in svg
+    assert "Error" not in svg
+
+
+def test_getCDKDepiction_rotate(test_smiles):
+    svg = getCDKDepiction(test_smiles, rotate=90)
+    assert isinstance(svg, str)
+    assert "svg" in svg
+    assert "Error" not in svg
+
+
+def test_getCDKDepiction_size(test_smiles):
+    svg = getCDKDepiction(test_smiles, molSize=(512, 512))
+    assert isinstance(svg, str)
+    assert "svg" in svg
+    assert "Error" not in svg
+
+
 def test_smilestoiupac():
     smiles = "CN1C=NC2=C1C(=O)N(C(=O)N2C)C"
     expected_result = "1,3,7-trimethylpurine-2,6-dione"