add more tests

pdbeccdutils/tests/conftest.py

@@ -2,6 +2,7 @@
 """
 import pytest
 from pdbeccdutils.core import ccd_reader
+from pdbeccdutils.core.fragment_library import FragmentLibrary
 from pdbeccdutils.tests.tst_utilities import supply_list_of_sample_cifs
 
 sample_ccd_cifs = supply_list_of_sample_cifs()
@@ -17,3 +18,8 @@ def component(request):
         assert reader.warnings == []
 
     return c
+
+
+@pytest.fixture(scope="session")
+def library():
+    return FragmentLibrary()

pdbeccdutils/tests/test_fragment_library.py

+"""Test fragment library functionality
+"""
+
+import os
+import xml.etree.ElementTree as ET
+from pdbeccdutils.core.fragment_library import FragmentLibrary
+from pdbeccdutils.helpers.drawing import svg_namespace
+
+def test__img_crated(library, tmpdir):
+    file_path = str(tmpdir.join('library.svg'))
+
+    library.to_image(file_path)
+
+    assert os.path.isfile(file_path)
+
+    xml = ET.parse(file_path)
+    assert len(xml.findall('svg:rect', svg_namespace)) > 100
+
+
+def test_img_png_created(library, tmpdir):
+    file_path = str(tmpdir.join('library.png'))
+    library.to_image(file_path, source="PDBe")
+
+    assert os.path.isfile(file_path)
+
+def test_generate_conformers(library):
+    library.generate_conformers()
+
+    for entry in library.library.values():
+        assert entry.mol.GetConformers()
\ No newline at end of file

pdbeccdutils/tests/test_scaffold_generation.py

@@ -2,6 +2,7 @@ import pytest
 from rdkit import Chem
 
 from pdbeccdutils.core import ccd_reader
+from pdbeccdutils.core.models import ScaffoldingMethod
 from pdbeccdutils.tests.tst_utilities import cif_filename
 
 test_inputs = [
@@ -41,3 +42,13 @@ class TestScaffold:
 
         assert result[0].GetNumAtoms() == 0
         assert not component.scaffolds
+
+    @staticmethod
+    @pytest.mark.parametrize(
+        "scaffold_type", [ScaffoldingMethod.MurckoGeneric, ScaffoldingMethod.Brics]
+    )
+    def test_scaffolds(scaffold_type):
+        c = ccd_reader.read_pdb_cif_file(cif_filename("NAG")).component
+        c.get_scaffolds(scaffold_type)
+
+        assert len(c.scaffolds) > 0