JSApplet.Inchi.computeInchi()

JSApplet.Inchi.computeInchi() - Generate InChI

Q

How to generate InChI and InChIKey with the JSApplet.Inchi.computeInchi() method?

✍: FYIcenter.com

A

The latest version of JSME allows you to generate InChI and InChIKey from a given molecule in SDF format. Here are the steps you can follow to do this in JavaScript code:

1. Create an empty object called "JSApplet" and add a property called "Inchi" with an other empty object.

<script>
  var JSApplet = {};
  JSApplet.Inchi = {};
</script>

2. Load the 96E40B969193BD74B8A621486920E79C.cache.js file, which will populate JavaScript code to "JSApplet.Inchi", including the JSApplet.Inchi.computeInchi() method.

<script type="text/javascript" src="/jsme/96E40B969193BD74B8A621486920E79C.cache.js"></script>

3. Add a callback function to catch the result object generated by the JSApplet.Inchi.computeInchi() method.

<script>
  var result;
  JSApplet.Inchi.__resultHandler = function (inchi_result) {
    result = inchi_result
  };
  ...

4. Invoke the JSApplet.Inchi.computeInchi() method and remove the callback function.

  ...
  var sdf = document.getElementById("sdf").value;
  JSApplet.Inchi.computeInchi(sdf, "JSApplet.Inchi.__resultHandler");
  delete JSApplet.Inchi.__resultHandler;
  ...

5. Process the result object, which contains 5 properties: inchi, auxinfo, warning, error, and key.

  ...
  var text = "";
  Object.keys(result).forEach(function (k) {
    text += k + ": " + result[k] + "\n"
  });
  document.getElementById("inchi").value = text;

The following HTML document example, generate-inchi.html, shows you how to apply those steps:

<html>
<!-- generate-inchi.html Copyright (c) FYIcenter.com. All rights reserved. -->
<head>
<body>

<p>Input Mol/SDF:<br/>
<textarea id="sdf" rows="10" cols="60">

JME 2022-09-26 Wed Jan 04 16:10:11 GMT-500 2023

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
M  END
</textarea>
</p>

<p>Output InChI and InChIKey:<br/>
  <textarea id="inchi" rows="10" cols="60"></textarea>
</p>
<script>
  var JSApplet = {};
  JSApplet.Inchi = {};
</script>
<script type="text/javascript" src="/jsme/96E40B969193BD74B8A621486920E79C.cache.js"></script>
<script>
  var result;
  JSApplet.Inchi.__resultHandler = function (inchi_result) {
    result = inchi_result
  };

  var sdf = document.getElementById("sdf").value;
  JSApplet.Inchi.computeInchi(sdf, "JSApplet.Inchi.__resultHandler");
  delete JSApplet.Inchi.__resultHandler;

  var text = "";
  Object.keys(result).forEach(function (k) {
    text += k + ": " + result[k] + "\n"
  });
  document.getElementById("inchi").value = text;
</script>

</body>
</html>

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2023-01-18, 169👍, 0💬