Cheminfo-to-web Project

InChI Demo

In our compiled InChI library, a wrapper C function, molToInchiJson is provided to convert MDL MOL format molecule data into InChI. Firstly, you should call cwrap function to wrap this function into JavaScript one:

var inchiModule = InChIModule();  // Get root module of InChI lib
inchiModule.onRuntimeInitialized = function()  // a callback function indicating that the InChI is ready
{
  var molToInchiJson = inchiModule.cwrap('molToInchiJson', 'string', ['string', 'string']);  // wrap function
}

Then use it to get InChI information from MDL MOL format data:

var molData = '...';  // Set input MDL MOL format data here
var options = '';  // InChI conversion option string, same as the one in C API
var resultStr = molToInchiJson(molData, options);   // return a JSON format string
var details = JSON.parse(resultStr);   // parse the JSON
console.log('InChI: ' + details.inchi, 'AuxInfo' + details.auxInfo);  // output
			

Live demo: