nmr_predict_HC.htm

<!DOCTYPE html>
<html>
<head>
<title>JSpecView/JSME/nmrdb/NIH-Resolver demo</title>
<meta charset="utf-8" />

<script type="text/javascript" src="JSmol.min.js"></script>
<!--
<script type="text/javascript" src="jquery/jquery.js"></script>
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<script type="text/javascript" src="js/JSmolMenu.js"></script>
<script type="text/javascript" src="js/JSmolJSV.js"></script>
<script type="text/javascript" src="js/JSmolJME.js"></script>
<script type="text/javascript" language="javascript" src="jsme/jsme/jsme.nocache.js"></script>

<!-- Jmol_functions 
//var x = load("https://cactus.nci.nih.gov/chemical/structure/tylenol/file?format=mrv")

function getJMEHs() {
select visible
var x= show("chemical mrv")
var x2 = x.split('x2="')[2].split('"')[1].split(" ")
var y2 = x.split('y2="')[2].split('"')[1].split(" ")
var s =  "" + {*}.size + " " + {*}.bonds.size
for (var i = 1; i <= x2.length; i++) {
 s += " " + {*}[i].element + " " + x2[i] + " " + y2[i]
}
var b = x.split("<bond ")
for (var i = 2; i <= b.length; i++) {
 var bi = b[i]
 var at = bi.split("atomRefs2=\"")[2].split('"')[1].replace("a","").split(" ")
 var n = (bi.find(">W<") ? -1 : bi.find(">H<") ? -2 : bi.split("order=\"")[2].split('"')[1])  
 s += " " +  at[1] + " " + at[2] + " " + n
}
return s
}

--> 

<script type="text/javascript">

function predictSpectrum(isJmol, isC13) {
  unhideJSV();
  jsv._addC13 = isC13;
  if (!isJmol) {
    var data = Jmol.jmeGetFile(jme, false);
    if (!data.length) {
      alert("Please draw a structure or do a search first.");
      return;
    }
    jme._applet.resetAtomColors(1);
  }
  Jmol.updateView(isJmol ? jmol : jme);
}

js = Jmol._search;

Jmol._search = function(applet, query) {
 unhideJSV();
 js(applet, query);
}

Jmol.User.viewUpdatedCallback = function(applet, note) {
  $("#moldiv").html(note + "\n\n" + Jmol.View.dumpViews(applet._viewSet))
}

function unhideJSV() {
 $("#infodiv").hide();
 $("#jsvdiv").show(); 
}


// The special thing here is Info.viewSet, which defines the group of applets 
// that are to be communicating with each other. Info.viewSet is an HTML5-only
// option. You can have any combination of JSME, Jmol, and JSV applets in a group.

var JMEInfo = {     
  viewSet: 1,
	use: "HTML5",
  divId: "jmediv",
  options : "autoez;nocanonize",
  addSelectionOptions: true,
  structureChangeCallback: null // Jmol will handle this
}

Jmol.setGrabberOptions([["$", "NCI"]]) // allows 2D reading

var JmolInfo = {     
  viewSet: 1,
	use: "HTML5",
  width: 300,
  height:250,
  addSelectionOptions: false,
  disableJ2SLoadMonitor: false,
  disableInitialConsole: false,
  script: "set antialiasdisplay;"
 // script: "x = load('" 
 // + document.location.href + "').split('Jmol_functions')[2].split('--')[1];script inline @x"
}


JSVInfo = {
  viewSet: 1,
	use: "HTML5",
	width: 800,
	height: 600,
	color: "0xC0C0C0",
	serverURL: "https://chemapps.stolaf.edu/jmol/jsmol/php/jsmol.php",
  preloadScript: "close views;close simulations > 1; DEFAULTNMRNORMALIZATION 100;",
  script: 'defaultLoadScript "OVERLAYSTACKED true; VIEW *;STACKOFFSETY 50;";',
  disableJ2SLoadMonitor: false,
  disableInitialConsole: false,
  addSelectionOptions: true,
}

//Jmol.setAppletSync(["jsv", "jmol"], ["", ""], true);

$(document).ready(function() {
 $("#infodiv").show();
 $("#jsvdiv").hide(); 
 $("#jmol_query").val("ethanol");
 $("#jme_query").val("ethanol");
 $("#jsv_query").val("ethanol");
 $(".btn").css({width:"30px"});
 $("a").css({"text-decoration":"none"});
 
});
        
</script>
</head>
<body>
<table width=1000 cellpadding=10>
<tr>
<td valign="top">
<table><tr><td>
<div id="jmediv" style="position:relative;width:300px;height:300px;"></div>
<script>
Jmol.getJMEApplet("jme", JMEInfo);
</script>
<br>
<br>
<!--
<textarea id=test cols=40 rows=3>
insert mol file data here
</textarea>
<a href="javascript:jme._applet.readMolFile($('#test').val())">test</a>
<a href="javascript:x = jmol._getMol();jme._applet.readMolFile(x);void($('#test').val(x));">test2</a>
-->
</td><td>
<input style="width:80px" type="button" onclick="predictSpectrum(0, true)" value="H1&C13 &#8594" />
</td>
</tr>
<tr><td>
<script>
Jmol.getApplet("jmol", JmolInfo)
</script>
</td><td>
<input class="btn" type="button" onclick="predictSpectrum(1)" value="&#8594" />
</td>
</tr>
</table>
</td>
<td valign="top">
<div id="jsvdiv" style="position:relative">
<script>
Jmol.getJSVApplet("jsv", JSVInfo)
</script>
<br>
<a href="javascript:unhideJSV();Jmol.showInfo(jsv, true);Jmol.showInfo(jmol, true)">info</a>
<a href="javascript:Jmol.clearConsole(jsv);Jmol.clearConsole(jmol);">clear</a>
<a href="javascript:Jmol.showInfo(jsv, false);Jmol.showInfo(jmol, false)">spectrum</a>
 (note that OH and NH hydrogens will not be shown)
<div style="position:absolute;left:745px;top:565px;z-index:9005"><input type="button" value="print" onclick="Jmol.script(jsv, 'write PDF')"/></div>
</div>
<div id="infodiv" style="text-align:center">
This page illustrates how we can use JSME (the JavaScript Molecular Editor) 
<br>along with JSpecView to quickly get a simulated spectrum for a compound of our choice.
<br>Note that the three applets can be combined easily in any combination. 
<br><br>JSmol on this page calls servers in Frederick, Maryland (NIH resolver, for name-to-structure)
<br>and Lausanne, Switzerland (nmrdb, for structure-to-spectrum)
<br><br><span style="color:blue">Draw a chemical structure 
<br>or search for a chemical identifier such as <b>caffeine</b> or <i>CCOCC</i>, 
<br>then press <input class="btn" type="button" onclick="predictSpectrum()" value="&#8594" />.</span>
<br><br><span style="color:red">Note that these spectra are <i>just predictions.</i> 
<br>They may differ significantly from actual NMR spectra.</span>

</div>
</td>
</tr>
<tr>
<td valign="top">
<span style="white-space:pre">
credits:

<a href=http://jsmol.sourceforge.net/>JSmol and page development</a>: <a href=mailto:hansonr@stolaf.edu>Bob Hanson</a>
<a href=http://peter-ertl.com/jsme/>JSME</a>: Peter Ertl, Bruno Bienfait
<a href=http://jspecview.sourceforge.net>JSpecView</a>: Robert Lancashire, Bob Hanson
<a href=http://www.nmrdb.org>nmrdb</a>: Luc Patiny
<a href=http://cactus.nci.nih.gov>NIH Resolver</a>: Markus Sitzmann
<a href=https://code.google.com/p/java2script>Java2Script</a>: Zhou Renjian
</span>
</td><td>
<div id="moldiv" style="white-space:pre;font-family:monospace"></div>
</td>
</tr>

</table>
</body>
</html>