Parse InChI and AuxInfo from executable output

INCHI-1-TEST/tests/test_executable/conftest.py

@@ -1,5 +1,6 @@
 import pytest
 import subprocess
+import re
 from typing import Callable
 from pathlib import Path
 from dataclasses import dataclass
@@ -17,7 +18,32 @@ def pytest_addoption(parser):
 @dataclass
 class InchiResult:
     stdout: str
-    output: str  # InChI and AuxInfo
+    inchi: str
+    aux_info: str
+
+
+def parse_inchi_from_executable_output(output: str) -> str:
+    """The RegEx does not validate the InChI.
+    It's meant to be lenient enough to recognize (almost) any InChI in the output.
+    See https://chemistry.stackexchange.com/questions/82144/what-is-the-correct-regular-expression-for-inchi.
+    """
+    inchi_regex = re.compile(r"InChI=1S?/\S+(\s|$)")
+    inchi_match = inchi_regex.search(output)
+    if inchi_match is None:
+        print("Executable output does not contain an InChI.")
+        return ""
+
+    return inchi_match.group()
+
+
+def parse_aux_info_from_executable_output(output: str) -> str:
+    aux_info_regex = re.compile(r"AuxInfo=\S+(\s|$)")
+    aux_info_match = aux_info_regex.search(output)
+    if aux_info_match is None:
+        print("Executable output does not contain an AuxInfo.")
+        return ""
+
+    return aux_info_match.group()
 
 
 @pytest.fixture
@@ -28,16 +54,18 @@ def _run_inchi_exe(molfile_path: str, args: str = "") -> InchiResult:
         if not Path(exe_path).exists():
             raise FileNotFoundError(f"InChI executable not found at {exe_path}.")
 
+        output_path = tmp_path.joinpath("output.txt")
         result = subprocess.run(
-            [exe_path, molfile_path, str(tmp_path.joinpath("output.txt"))]
-            + args.split(),
+            [exe_path, molfile_path, str(output_path)] + args.split(),
             capture_output=True,
             text=True,
         )
+        output = output_path.read_text()
 
         return InchiResult(
             stdout=result.stderr,
-            output=Path(tmp_path.joinpath("output.txt")).read_text(),
+            inchi=parse_inchi_from_executable_output(output),
+            aux_info=parse_aux_info_from_executable_output(output),
         )
 
     return _run_inchi_exe