--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/generate_test.py	Fri Aug 08 19:28:42 2025 +0000
@@ -0,0 +1,95 @@
+import hashlib
+import subprocess
+import tempfile
+from typing import List
+
+
+def compute_md5(path: str):
+    hash_md5 = hashlib.md5()
+    with open(path, "rb") as f:
+        for chunk in iter(lambda: f.read(4096), b""):
+            hash_md5.update(chunk)
+    return hash_md5.hexdigest()
+
+
+def run_cmd(subcommand: str, sub_cmd: List):
+    with tempfile.NamedTemporaryFile() as fd:
+        cmd = ["python", "query.py"]
+        cmd.append(subcommand)
+        cmd.append("--output-data-json")
+        cmd.append(fd.name)
+        cmd.extend(sub_cmd)
+
+        print("Cmd:", " ".join(cmd))
+        ret = subprocess.run(cmd)
+        assert ret.returncode == 0
+
+        return compute_md5(path=fd.name)
+
+
+if __name__ == "__main__":
+
+    print("=" * 50)
+    print("EC number")
+    ec_number = "1.1.1.1"
+    cmd = ["--input-ec-number-str", ec_number]
+    value = run_cmd(subcommand="ec-number", sub_cmd=cmd)
+    print("Test:", " ".join(cmd), "md5:", value)
+    cmd = ["--input-ec-number-str", ec_number, "--input-min-diameter-int", "16"]
+    value = run_cmd(subcommand="ec-number", sub_cmd=cmd)
+    print("Test:", " ".join(cmd), "md5:", value)
+
+    print("=" * 50)
+    print("Substrate")
+    substrate = "pyruvate"
+    cmd = ["--input-substrate-str", substrate]
+    value = run_cmd(subcommand="substrate", sub_cmd=cmd)
+    print("Test:", " ".join(cmd), "md5:", value)
+    cmd = ["--input-substrate-str", substrate, "--input-min-diameter-int", "16"]
+    value = run_cmd(subcommand="substrate", sub_cmd=cmd)
+    print("Test:", " ".join(cmd), "md5:", value)
+
+    print("=" * 50)
+    print("Reaction id")
+    reaction_id = "MNXR104443"
+    repository = "mnx"
+    cmd = ["--input-reaction-id-str", reaction_id, "--input-repository-str", repository]
+    value = run_cmd(subcommand="reaction-id", sub_cmd=cmd)
+    print("Test:", " ".join(cmd), "md5:", value)
+    cmd.extend(["--input-min-diameter-int", "1"])
+    value = run_cmd(subcommand="reaction-id", sub_cmd=cmd)
+    print("Test:", " ".join(cmd), "md5:", value)
+
+    print("=" * 50)
+    print("Inchi")
+    inchi = "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2"
+    cmd = ["--input-inchi-str", inchi]
+    value = run_cmd(subcommand="inchi", sub_cmd=cmd)
+    print("Test:", " ".join(cmd), "md5:", value)
+    cmd.extend(["--input-min-diameter-int", "1"])
+    value = run_cmd(subcommand="inchi", sub_cmd=cmd)
+    print("Test:", " ".join(cmd), "md5:", value)
+
+    print("=" * 50)
+    print("Repository")
+    repository = "kegg"
+    cmd = ["--input-repository-str", repository]
+    value = run_cmd(subcommand="repository", sub_cmd=cmd)
+    print("Test:", " ".join(cmd), "md5:", value)
+    cmd.extend(["--input-min-diameter-int", "16"])
+    value = run_cmd(subcommand="repository", sub_cmd=cmd)
+    print("Test:", " ".join(cmd), "md5:", value)
+
+    print("=" * 50)
+    print("Smarts id")
+    smarts_id = "RR00239878"
+    cmd = ["--input-smarts-id-str", smarts_id]
+    value = run_cmd(subcommand="smarts-id", sub_cmd=cmd)
+    print("Test:", " ".join(cmd), "md5:", value)
+    cmd.extend(["--input-min-diameter-int", "16"])
+    value = run_cmd(subcommand="smarts-id", sub_cmd=cmd)
+    print("Test:", " ".join(cmd), "md5:", value)
+    smarts_ids = ["RR00239877", "RR00239878"]
+    cmd = ["--input-smarts-id-str"] + smarts_ids
+    value = run_cmd(subcommand="smarts-id", sub_cmd=cmd)
+    print("Test:", " ".join(cmd), "md5:", value)