Atom Biology General Molecule Reaction Tools Trial Virus

Use Ketcher as JS Library Without UI

Q

How to Ketcher as a JavaScript library without the editor UI?

✍: FYIcenter.com

A

Since Ketcher offers so many API functions, we can just use it as a JavaScript library without its editor UI.

Here is an HTML document that shows you how to hide the Ketcher editor UI and use it as JavaScript library: 

<html>
<!-- ketcher-as-hidden-element.html Copyright (c) FYIcenter.com. -->
<head>
<title>Use Ketcher as a Hidden Element</title>
</head>
<body>
<iframe id=frmKetcher src="/ketcher/index.html"
  style="display: none;"></iframe>

<p>Enter a SMILES string, then click convert button:</p>
<p><input id=input size=60 /></p>
<p><button onclick="convert();">Convert</button></p>
<pre id=output style="background-color: #ddd;"></pre>
<script>
  var ketcher = null;
  function sleep(ms) {
    return new Promise(resolve => setTimeout(resolve, ms));
  }

async function convert() {
  frm = document.getElementById("frmKetcher");
  ketcher = frm.contentWindow.ketcher;
  ketcher.setMolecule(document.getElementById("input").value); 
  await sleep(1000);
  
  structure = "";
  ketcher.getSmiles()
    .then(consumeSmiles, consumeSmiles)
    .then(consumeSmarts, consumeSmarts)
    .then(consumeMolfile, consumeMolfile)
    .then(consumeRxn, consumeRxn)
    .then(consumeCDXml, consumeCDXml)
    .then(consumeKet, consumeKet)
    .finally(consumeEnd);
}

function consumeSmiles(result) {
  structure += "\nSMILES:\n";
  structure += result.toString()+"\n";
  return ketcher.getSmarts(); 
}

function consumeSmarts(result) {
  structure += "\nSMARTS:\n";
  structure += result.toString()+"\n";
  return ketcher.getMolfile(); 
}

function consumeMolfile(result) {
  structure += "\nMolfile:\n";
  structure += result.toString()+"\n";
  return ketcher.getRxn(); 
}

function consumeRxn(result) {
  structure += "\nRXN:\n";
  structure += result.toString()+"\n";
  return ketcher.getCDXml(); 
}

function consumeCDXml(result) {
  structure += "\nCDXml\n";
  structure += result.toString()+"\n";
  return ketcher.getKet(); 
}

function consumeKet(result) {
  structure += "\nKetcher:\n";
  structure += result.toString()+"\n";
}

function consumeEnd(result) {
  document.getElementById("output").innerText 
    = structure.replace(/&/g, '&amp;').replace(/</g, '&lt;');
}
</script>
</body>
</html>

Open the above HTML document on your local Web server. And enter the SMILES string of a chemical structure.

Click "Convert" button, you will see that the SMILES string gets converted into SMARTS, Molfile, and other chemical structure file formats.

Ketcher as JavaScript Library Without UI
Ketcher as JavaScript Library Without UI

 

⇒ Ketcher Editor Interface

⇐ Restore Structure from Server to Ketcher

⇑ Ketcher JavaScript API

⇑⇑ Ketcher - Chemical Structure Editor

2023-10-27, 1117🔥, 0💬

Atom Biology General Molecule Reaction Tools Trial Virus