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<html>
<head>
<script src="sorttable.js"></script>
<style type="text/css">
table.sortable a.sortheader {
background-color:#eee;
color:#666666;
font-weight: bold;
text-decoration: none;
display: block;
}
table.sortable span.sortarrow {
color: black;
text-decoration: none;
}
</style>
<script src="chemdraw/chemdraw.js"></script>
<script>
cd_includeWrapperFile("chemdraw/");
</script>
<title>RDKit XPCOM Demo</title>
</head>
<body>
<script>
function getRpcClient() {
return Components.classes['@mozilla.org/xml-rpc/client;1']
.createInstance(Components.interfaces.nsIXmlRpcClient);
};
var xmlRpcClient;
var xmlRpcClientInited;
function getXmlRpc() {
if (!xmlRpcClient) xmlRpcClient = getRpcClient();
return xmlRpcClient;
}
var Listener = {
onResult: function(client, ctxt, result) {
netscape.security.PrivilegeManager.enablePrivilege("UniversalXPConnect");
//result = result.QueryInterface(Components.interfaces.nsISupportsCString);
},
onFault: function(client, ctxt, fault) {
alert('Fault! ' + fault + '\n');
},
onError: function(client, ctxt, status, errorMsg) {
alert('Error! <(' + status.toString(16) + ') ' + errorMsg + '>\n');
}
};
netscape.security.PrivilegeManager.enablePrivilege("UniversalXPConnect");
var cls = Components.classes["@rationaldiscovery.com/RDKit/base"].createInstance();
var baseI = cls.QueryInterface(Components.interfaces.IRDKit);
function formatNumber(number, numDecimals) {
var str = number.toString()
var point = str.indexOf(".")
var newstring = str.substring(0, Number(point) + Number(numDecimals) + 1);
return(Number(newstring))
}
function addMolToTable(table,mol){
netscape.security.PrivilegeManager.enablePrivilege("UniversalXPConnect");
var canSmi = mol.GetSmiles();
var numDonors=mol.GetSmartsMatchCount('[$([#7,#8;!H0])]');
var numAcceptors=mol.GetSmartsMatchCount('[$([#7,#8])]');
var numRotatable=mol.GetSmartsMatchCount('[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]')
var mw=mol.GetMW();
var logp=mol.LogP();
var mr = mol.MR();
var url="data:chemical/smiles,"+canSmi;
var row = table.insertRow(table.rows.length);
var img = cd_getSpecificObjectTag("chemical/x-cdx",150,150,"cdp"+String(table.rows.length),"",true,true,url);
var numViolations=0;
if(mw>500) numViolations++;
if(logp>5) numViolations++;
if(numDonors>5) numViolations++;
if(numAcceptors>10) numViolations++;
var cellIdx=0;
row.insertCell(cellIdx++).innerHTML=img;
row.insertCell(cellIdx++).innerHTML=numViolations;
row.insertCell(cellIdx++).innerHTML=formatNumber(mw,3);
row.insertCell(cellIdx++).innerHTML=formatNumber(logp,4);
row.insertCell(cellIdx++).innerHTML=numDonors;
row.insertCell(cellIdx++).innerHTML=numAcceptors;
row.insertCell(cellIdx++).innerHTML=numRotatable;
row.insertCell(cellIdx++).innerHTML=formatNumber(mr,4);
row.insertCell(cellIdx++).innerHTML=canSmi;
};
function addSmiles(smiles)
{
netscape.security.PrivilegeManager.enablePrivilege("UniversalXPConnect");
var mol = baseI.MolFromSmiles(smiles);
var tbl = document.getElementById('moltable');
//addMolToTable(tbl,mol);
var c = getXmlRpc();
/*if(!xmlRpcClientInited) c.init("http://localhost:9123");*/
//mb = mol.GetMolBlock()
c.init("http://localhost:9123");
c.asyncCall(Listener,null,"ping",[],0);
//c.init('http://www.xmlrpc.com/RPC2');
var stateCode= c.createType(c.INT,{});
stateCode.data=41;
//c.asyncCall(Listener,null,"examples.getStateName",[stateCode],1);
//c.asyncCall(Listener,null,"loadMolBlock",[mb,"foob"],0);
//c.asyncCall(Listener,null,"ping",[],0);
}
function molblockToPyMol(mb,id){
var pymol = getXmlRpc();
pymol.init("http://localhost:9123");
var mbVar=pymol.createType(pymol.STRING,{});
mbVar.data=mb;
var idVar = pymol.createType(pymol.STRING,{});
idVar.data=id;
pymol.asyncCall(Listener,null,"loadMolBlock",[mbVar,idVar],2);
}
function addSDFile(fileName)
{
netscape.security.PrivilegeManager.enablePrivilege("UniversalXPConnect");
var suppl = baseI.SupplierFromSDFile(fileName);
var tbl = document.getElementById('moltable');
var mol;
while(!suppl.atEnd()){
mol = suppl.next();
addMolToTable(tbl,mol);
}
var mb = mol.GetMolBlock();
molblockToPyMol(mb,"foob");
}
</script>
<form>
<table>
<tr>
<td>
<input name="textBox" cols=80 value="c1cc(N)ccc1CC(=O)O">
<input type=button onclick="addSmiles(form.textBox.value)" value="Grab">
</td>
</tr>
<tr>
<td>
<input type=file name="sdBox" cols=80>
<input type=button onclick="addSDFile(form.sdBox.value)" value="Grab SD">
</td>
</tr>
</table>
<br>
<table class="sortable" id="moltable" border=1>
<tr>
<th></th>
<th>Violations</th>
<th>MW</th>
<th>LogP</th>
<th>NumDonors</th>
<th>NumAcceptors</th>
<th>NumRotatable</th>
<th>MR</th>
<th>smiles</th>
</tr>
</table>
</form>
</body>
</html>
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