indigo.convert() - Convert Structure Formats

Q

How to convert file formats of a given structure with the indigo.convert() method?

✍: FYIcenter.com

A

If you want to convert a chemical structure from one file format to another, you can use the indigo.convert() method on the Ketcher Indigo interface.

The indigo.convert(input, opts) method takes two arguments:

input - Required. It provides the input chemical structure in any supported file formats.
opts - Optional. It specifies the "outputFormat" and other options. It not provided, the default output format is "chemical/x-indigo-ket" MIME type.

Here is an HTML document that shows you how to convert the chemical structure from SMILES format to other formats.

<html>
<!-- indigo-convert-structure-format.html Copyright (c) FYIcenter.com. -->
<head>
<title>Convert Structure File Formats</title>
</head>
<body>
<p>Create a chemical structure, then click convert button below the editor:</p>
<iframe id=frmKetcher src="/ketcher/index.html"
  style="width: 680px; height: 400px;"></iframe>

<p><button onclick="convert();">Convert Structure Format</button></p>
<pre id=output style="background-color: #ddd;"></pre>
<script>
  var ketcher = null;

function convert() {
  frm = document.getElementById("frmKetcher");
  ketcher = frm.contentWindow.ketcher;
  indigo = ketcher.indigo;

  promiseSmiles = ketcher.getSmiles();
  promiseSmiles.then(consumeSmiles, consumeError);
}

function consumeSmiles(result) {
  document.getElementById("output").innerHTML = "";
  document.getElementById("output").innerHTML += "SMILES:\n";
  document.getElementById("output").innerHTML += result+"\n\n";

  indigo.convert(result, {outputFormat: "chemical/x-inchi"})
    .then(function(value) {
        document.getElementById("output").innerHTML += "InChI:\n";
        document.getElementById("output").innerHTML += value.struct+"\n\n";
        return indigo.convert(result, {outputFormat: "chemical/x-indigo-ket"});
      },
      consumeError)
    .then(function(value) {
        document.getElementById("output").innerHTML += "Ketcher:\n";
        document.getElementById("output").innerHTML += value.struct+"\n\n";
        return indigo.convert(result, {outputFormat: "chemical/x-mdl-molfile"});
       },
      consumeError)
    .then(function(value) {
        document.getElementById("output").innerHTML += "MDL Molfile:\n";
        document.getElementById("output").innerHTML += value.struct+"\n\n";
       },
      consumeError);
}

function consumeError(error) {
  document.getElementById("output").innerHTML = "";
  document.getElementById("output").innerHTML += "Error:\n";
  document.getElementById("output").innerHTML += error+"\n\n";
}
</script>
</body>
</html>

Open the above HTML document on your local Web server. Draw a molecule in the editor.

Click "Convert Structure Format" button, you will see that the SMILES representation of the molecule and other structure file formats: