Initial commit

2026-04-15 10:48:27 -04:00
commit 79b1babcd0
47 changed files with 62913 additions and 0 deletions
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+import polars as pl
+
+from pcdigitizer import Annotation, GetAnnotationPage
+
+
+def test_process_dissociation_data(test_dir, mock_session):
+    """Makes request for the first page of the `"Dissociation Constants"` and
+    processes the data into a polars DataFrame.
+
+    Makes the following request:
+    [pubchem.ncbi.nlm.nih.gov/rest/pug_view/annotations/heading/Dissociation%20Constants/JSON?page=1](https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/annotations/heading/Dissociation%20Constants/JSON?page=1).
+    """
+    task = GetAnnotationPage()
+    df = task.do(
+        item=1, annotation=Annotation.DISSOCIATION_CONSTANTS, session=mock_session
+    )
+
+    # TODO: Need to implement actual tests
+    assert not df.is_empty()
+    assert df.columns == [
+        "cid",
+        "sid",
+        "pclid",
+        "pka_label",
+        "pka_value",
+        "temperature_C",
+        "comment",
+    ]
+    assert df.schema["pka_value"] == pl.Float64
+    assert df.schema["cid"] == pl.Int64
+
+    csv_path = test_dir / "tmp" / "test_process_dissociation_data.csv"
+    df.write_csv(csv_path)