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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>
var globalPluginSize=150;
function getRpcClient() {
netscape.security.PrivilegeManager.enablePrivilege('UniversalXPConnect UniversalBrowserAccess');
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');
}
};
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);
}
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){
if(!mol) alert("bad molecule");
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 rowIdx=GLOBAL_ROWS.length;
var img = cd_getSpecificObjectTag("chemical/x-cdx",globalPluginSize,globalPluginSize,"cdp"+String(rowIdx+1),"",true,true,url);
var numViolations=0;
if(mw>500) numViolations++;
if(logp>5) numViolations++;
if(numDonors>5) numViolations++;
if(numAcceptors>10) numViolations++;
var row =new Array(img,numViolations,formatNumber(mw,3),formatNumber(logp,4),numDonors,numAcceptors,numRotatable,formatNumber(mr,4),canSmi)
GLOBAL_ROWS[rowIdx]=row;
};
function addSmiles(smiles)
{
netscape.security.PrivilegeManager.enablePrivilege("UniversalXPConnect UniversalBrowserAccess");
var mol = baseI.MolFromSmiles(smiles);
var tbl = document.getElementById('moltable');
if(!mol) alert("cannot construct molecule from smiles");
addMolToTable(tbl,mol);
var startp = 0;
GLOBAL_START_POINT=startp;
ts_refreshTable(tbl,startp,GLOBAL_TABLE_SIZE);
ts_clearArrows(tbl);
//mol.Generate3DCoords();
//var mb = mol.GetMolBlock();
//molblockToPyMol(mb,"Mol-"+tbl.rows.length);
}
function addSDFile(fileName,statusBox)
{
netscape.security.PrivilegeManager.enablePrivilege("UniversalXPConnect");
var suppl = baseI.SupplierFromSDFile(fileName);
if(!suppl) alert("Could not open SD file");
var tbl = document.getElementById('moltable');
var mol;
var startP = 0;
while(!suppl.atEnd()){
mol = suppl.next();
addMolToTable(tbl,mol);
if(statusBox){
statusBox.value = GLOBAL_ROWS.length;
}
}
GLOBAL_START_POINT=startP;
GLOBAL_TABLE_SIZE=5
ts_refreshTable(tbl,startP,GLOBAL_TABLE_SIZE);
//var mb = mol.GetMolBlock();
//molblockToPyMol(mb,mol.GetSmiles());
}
</script>
<form>
<table>
<tr>
<td>
<input name="textBox" size=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 size=80>
<input type=button onclick="addSDFile(form.sdBox.value,form.numCompounds)" size=60 value="Grab SD">
</td>
</tr>
</table>
Number of compounds loaded: <input name="numCompounds" value="0">
<br>
<input type=button id="prevButton" value="Previous" onClick="ts_decrementTable('moltable');">
<input type=button id="nextButton" value="Next" onClick="ts_incrementTable('moltable');">
<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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