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Copyright (c) 2008 : Rajarshi Guha <rajarshi.guha@gmail.com>
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<html>
<head>
<script type="text/javascript" src="http://www.google.com/jsapi"></script>
<script type="text/javascript">
google.load("visualization", "1", {packages:["barchart"]});
google.setOnLoadCallback(makePage);
var anySolvent = false;
function getSolvents() {
var query = new google.visualization.Query("http://spreadsheets.google.com/ccc?key=plwwufp30hfq0udnEmRD1aQ");
query.setQuery('select F');
query.send(handleGetSolvents);
}
function getSolutes() {
var query = new google.visualization.Query("http://spreadsheets.google.com/ccc?key=plwwufp30hfq0udnEmRD1aQ");
query.setQuery('select D');
query.send(handleGetSolutes);
}
function handleGetSolvents(response) {
if (response.isError()) {
document.getElementById('solventselect').innerHTML = '<i>Error getting solvents</i>';
return;
}
var data = response.getDataTable();
var uniqueSolvents = data.getDistinctValues(0);
s = '<select name="solvent"><option value="any">any';
for (var i = 0; i < uniqueSolvents.length; i++) {
s += '<option value="'+uniqueSolvents[i]+'">'+uniqueSolvents[i];
}
s += '</select>';
document.getElementById('solventselect').innerHTML = s;
}
function handleGetSolutes(response) {
if (response.isError()) {
document.getElementById('soluteselect').innerHTML = '<i>Error getting solutes</i>';
return;
}
var data = response.getDataTable();
var uniqueSolvents = data.getDistinctValues(0);
s = '<select name="solute"><option value="any">any';
for (var i = 0; i < uniqueSolvents.length; i++) {
s += '<option value="'+uniqueSolvents[i]+'">'+uniqueSolvents[i];
}
s += '</select>';
document.getElementById('soluteselect').innerHTML = s;
}
// Callback that creates and populates a data table,
// instantiates the pie chart, passes in the data and
// draws it.
function makePage() {
getSolvents();
getSolutes();
}
function doQuery() {
document.getElementById('chart_div').innerHTML = '';
anySolvent = false;
var form = document.getElementById('solForm');
var solvent = document.solForm.solvent;
var solute = document.solForm.solute;
var solMin = document.solForm.solmin;
var solMax = document.solForm.solmax;
solMin = parseFloat(solMin.value);
if (isNaN(solMin)) solMin = -999;
solMax = parseFloat(solMax.value);
if (isNaN(solMax)) solMax = 999;
solvent = solvent.options[solvent.selectedIndex].text;
solute = solute.options[solute.selectedIndex].text;
var solventClause = "";
var soluteClause = "";
if (solvent != 'any') {
solventClause = " F = '"+solvent+"' and ";
}
if (solute != 'any') {
soluteClause = " D = '"+solute+"' and ";
}
// If we are selecting a specific solute then we make
// a bar graph, other wise not
if (soluteClause != "") anySolvent = true;
// make the final query
var query = "select * from SolubilitiesSum where "+solventClause+soluteClause+" H > "+solMin+" and H < "+solMax;
//document.getElementById('debug').innerHTML = query;
// lets start the fun
var q = new google.visualization.Query("http://spreadsheets.google.com/ccc?key=plwwufp30hfq0udnEmRD1aQ");
q.setQuery(query);
q.send(handleQuery);
return;
}
function getMeanSol(dat) {
var mean = 0;
for (var i = 0; i < dat.getNumberOfRows(); i++) {
mean += dat.getValue(i,7);
}
mean = mean / dat.getNumberOfRows();
return mean;
}
function getStandardDeviation(dat) {
var mean = getMeanSol(dat);
var sd = 0;
for (var i = 0; i < dat.getNumberOfRows(); i++) {
sd += (dat.getValue(i,7) - mean)^2;
}
sd = Math.sqrt(sd / dat.getNumberOfRows());
return sd;
}
function roundNumber(num, dec) {
var result = Math.round(num*Math.pow(10,dec))/Math.pow(10,dec);
return result;
}
function handleQuery(response) {
if (response.isError()) {
document.getElementById('chart_div').innerHTML = '<i>Error getting solvents</i>';
return;
}
var data = response.getDataTable();
var mean = getMeanSol(data);
var sd = getStandardDeviation(data);
if (anySolvent) {
var chartData = new google.visualization.DataTable();
chartData.addColumn('string', 'Solvent');
chartData.addColumn('number', 'Conc(M)');
chartData.addRows( data.getNumberOfRows() );
for (var i = 0; i < data.getNumberOfRows(); i++) {
chartData.setValue(i, 0, data.getValue(i, 5));
chartData.setValue(i, 1, data.getValue(i, 7));
}
var chart = new google.visualization.BarChart(document.getElementById('chart_div'));
chart.draw(chartData, {width: 500, height: 300, is3D: false, title: 'Solubility by Solvent for '+data.getValue(0,3)});
}
var results = "";
results = "<h2>Got "+data.getNumberOfRows()+" hits (mean = "+roundNumber(mean,2)+", SD = "+roundNumber(sd,2)+")</h2>";
results += "<table>\
<thead>\
<tr>\
<th>Serial</th>\
<th>EXP</th><th>Sample</th><th>Ref</th>\
<th>Solute</th><th>Solute SMILES</th>\
<th>Solvent</th><th>Solvent SMILES</th>\
<th>Conc (M)</th>\
</tr>\
</thead>\
<tbody>";
for (var i = 0; i < data.getNumberOfRows(); i++) {
results += "<tr>";
results += "<td>"+(i+1)+"</td>";
results += "<td>"+data.getValue(i,0)+"</td>";
results += "<td>"+data.getValue(i,1)+"</td>";
results += "<td><a href='"+data.getValue(i,2)+"'>"+data.getValue(i,2)+"</a></td>";
results += "<td>"+data.getValue(i,3)+"</td>";
results += "<td><img src='http://www.chembiogrid.org/cheminfo/rest/depict/"+data.getValue(i,4).trim()+"' width=100 height=100/></td>";
results += "<td>"+data.getValue(i,5)+"</td>";
results += "<td>"+data.getValue(i,6)+"</td>";
if (data.getValue(i,7) < (mean-3*sd) || data.getValue(i,7) > (mean+3*sd)) {
results += "<td class=\"outlier\">"+data.getValue(i,7)+"</td>";
} else {
results += "<td>"+data.getValue(i,7)+"</td>";
}
results += "</tr>";
}
results += "</tbody></table";
document.getElementById('queryResult').innerHTML = results;
}
String.prototype.trim = function() {
return this.replace(/^\s+|\s+$/g,"");
}
</script>
<style type="text/css">
.outlier { color: red; }
</style>
</head>
<body>
<h3>ONS Solubility Queries</h3>
<div class="intro">
A simple query form to search the solubility data generated by
<a href="http://www.chemistry.drexel.edu/people/bradley/bradley.asp">J. C Bradley</a> and co-workers. The raw data is taken from the
<a href="http://spreadsheets.google.com/ccc?key=plwwufp30hfq0udnEmRD1aQ&hl=en">Google Docs</a> and is part of the <a href="http://usefulchem.blogspot.com/">UsefulChem</a> project. (Doesn't work in IE. <a href="http://www.mozilla.com/en-US/firefox/">SWITCH!</a>).
<p>
The page currently highlights compounds whose measured solubility is greater than 3 standard deviations of the mean solubility for all compounds. The calculation is performed based on the rows returned by the query. So it really only makes sense when one views the results for a single solvent, since I I don't think it makes sense to perform the test over multiple solvents.
</div>
<p>
<div>
<form id="solForm" name="solForm" method="post" action='../dummy.php'>
<table>
<tr>
<td>Solvent</td>
<td id="solventselect"></td>
</tr>
<tr>
<td>Solute</td>
<td id="soluteselect"></td>
</tr>
<tr>
<td>Solubility</td>
<td><input type="text" name="solmin" />
to
<input type="text" name="solmax" />
</td>
<tr>
<td colspan="2" align="center"><button type="button" onclick="doQuery();">Do Query</button></td>
</tr>
</table>
</form>
</div>
<hr>
<div id="chart_div"></div>
<div id="queryResult"></div>
<div id="debug"></div>
</body>
</html>
) is private.
