Refactor into modular molecular workloads

tests/conftest.py

@@ -0,0 +1,21 @@
+from __future__ import annotations
+
+from pathlib import Path
+
+import pytest
+
+
+@pytest.fixture
+def small_dataset(tmp_path: Path) -> Path:
+    path = tmp_path / "molecules.tsv"
+    path.write_text(
+        "chembl_id\tcanonical_smiles\n"
+        "QUERY\tCCO\n"
+        "ALCOHOL\tCCCO\n"
+        "AMINE\tCCN\n"
+        "BENZENE\tc1ccccc1\n"
+        "BROKEN\tnot-a-smiles\n"
+        "DUPLICATE\tCCO\n",
+        encoding="utf-8",
+    )
+    return path