From f688501392d419a5299d8606d150080222662fc4 Mon Sep 17 00:00:00 2001
From: Luc Patiny <lpatiny@users.noreply.github.com>
Date: Tue, 31 Jan 2023 09:57:16 +0100
Subject: [PATCH] test: add benchmark focussed on idCode (#153)

* test: add benchmark focussed on idCode

* chore: improve benchmark
---
 benchmark/diastereoID.js | 24 ++++++++++++++++++++++++
 benchmark/wikipedia.js   | 22 ++++++++++++++++++++++
 2 files changed, 46 insertions(+)
 create mode 100644 benchmark/diastereoID.js
 create mode 100644 benchmark/wikipedia.js

diff --git a/benchmark/diastereoID.js b/benchmark/diastereoID.js
new file mode 100644
index 00000000..caed2473
--- /dev/null
+++ b/benchmark/diastereoID.js
@@ -0,0 +1,24 @@
+'use strict';
+
+const { getDiastereotopicAtomIDs } = require('openchemlib-utils');
+
+const { Molecule, version } = require('../dist/openchemlib-full');
+
+async function doAll() {
+  console.log('OCL version', version);
+  console.time('diastereoID');
+  const response = await fetch(
+    'https://wikipedia.cheminfo.org/src/json/data.json',
+  );
+  const entries = (await response.json()).data.molecules;
+  let totalLength = 0;
+  for (const entry of entries.slice(0, 700)) {
+    const molecule = Molecule.fromIDCode(entry.actID.value);
+    const ids = getDiastereotopicAtomIDs(molecule);
+    totalLength += ids.length;
+  }
+  console.timeEnd('diastereoID');
+  console.log(totalLength);
+}
+
+doAll();
diff --git a/benchmark/wikipedia.js b/benchmark/wikipedia.js
new file mode 100644
index 00000000..07beec67
--- /dev/null
+++ b/benchmark/wikipedia.js
@@ -0,0 +1,22 @@
+'use strict';
+
+const { Molecule, version } = require('../dist/openchemlib-full');
+
+async function doAll() {
+  console.log('OCL version', version);
+  console.time('wikipedia');
+  const response = await fetch(
+    'https://wikipedia.cheminfo.org/src/json/data.json',
+  );
+  const entries = (await response.json()).data.molecules;
+  const idCodes = [];
+  for (const entry of entries.slice(0, 10000)) {
+    const molecule = Molecule.fromIDCode(entry.actID.value);
+    const idCode = molecule.getIDCode();
+    idCodes.push(idCode);
+  }
+  console.timeEnd('wikipedia');
+  console.log(idCodes.join(',').length);
+}
+
+doAll();