Chemical-Structure-search

Chemical Structure search capability using JSME

1, Enable JS in wordpress http://wordpress.org/plugins/allow-javascript-in-posts-and-pages/

cp allowJS.php wordpress/wp-content/plugins

2, Add these js into header.php file under folder wordpress/wp-content/themes/twentytwelve $ vim header.php

<script src='http://chemmol.com/search/jsme/jsme.nocache.js'></script> <script src='http://chemmol.com/js/jquery-2.0.3.min.js'></script> <script src='http://chemmol.com/js/jquery.blockUI.js'></script>

3, Add post with code [js] function submitChemMolClientForm(exacts) { var mol = document.ChemMol_Structure.molFile(); var smiles = document.ChemMol_Structure.smiles(); var jme = document.ChemMol_Structure.jmeFile();

if (smiles.length < 1) { alert("No molecule!"); } else { $.ajax({ type: "post", url: "http://chemmol.com/search/server.php", data: { a: 'n', jme: jme, mol: mol, smiles: smiles, ifexact: exacts }, success: function(result) { $.unblockUI(); $('#myresults').show()

          var presults = JSON.parse(result);

          if ( presults == 'No results' )
alert("No structures found!")
        
          var myr  = " ";
              myr += " ";
              myr += " ";
              myr += " Product Information";
              myr += "         Structure  ";
              myr += "     ";
              myr += "     ";

          $.each(presults.my_results, function(icount, compounds)
          {
             myr += " ";
             myr += "   Name:  "   + compounds.CName + " " ;
             if ( compounds.CAS )
             {
                myr += "  CAS:  "   + compounds.CAS + " " ;
             }
             myr += "  Catalog ID:  "   + compounds.ucid + " " ;
             myr += "  Supplier: <a href=\"" +compounds.cURL+  "\" target=new_chemmol>"   + compounds.company + "</a> ";
             myr += "   " ;
             myr += "    <img src=\"cmshowimage.php?id=" + compounds.mol_id+ "\" /> " ;           
          } );
          
          myr += "  ";

          if (presults.my_results.length == 10 )
          {
            myr += " [div id=\"show_more_results\" ] ";
            myr += " <input id=\"loading_button\" name=\"Show more results\" type=\"button\" border=1 value=\"Show more results\" ";
            myr += " onclick=\"show_more_results('" + presults.my_pointer + "')\"";
            myr += " [/div] " ;
          }


          $('#myresults').html(myr)
     },
     beforeSend: function() {
       // $('#loading').show();
        $.blockUI({ message: '<img src="/images_new/loading.gif" /> ' });
     },
     error: function (jqXHR, status) {
         alert('error')
     }
  });

} } [/js]

[js] var jmeOnLoad=[]; function jsmeOnLoad() { for (var i=0; i<jmeOnLoad.length; i++) { jmeOnLoad[i](); } }

jmeOnLoad.push(function() { document.ChemMol_Structure = new JSApplet.JSME("ChemMol_Structure", "720px", "350px", { "options" : "noquery,nohydrogens,polarnitro,nocanonize,oldlook" }); }) [/js]

[js] ( function() { var startingStructure=unescape(document.cookie.replace(/.ChemMol_Structure=([^;]).|./,"$1")); if (startingStructure) { function loadMolecule() { try { if (document.ChemMol_Structure.smiles().length==0) { document.ChemMol_Structure.readMolecule(startingStructure); return; } } catch (error) {} window.setTimeout(loadMolecule, 100); } window.setTimeout(loadMolecule, 100); }

    function saveMolecule() {
                    try {
                            var jmeFile=document.ChemMol_Structure.jmeFile();
                            if (jmeFile.length<1500) {
                                    if (startingStructure!=jmeFile) {
                                            document.cookie='ChemMol_Structure='+escape(jmeFile)+';expires='+new Date((new Date().getTime()) + 1000*60*60*24*365).toGMTString() +'; path=/; domain='+document.location.hostname.replace(/^.*(\..*\..*)$/,"$1");
                                            startingStructure=jmeFile;
                                    }
                            }
                    } catch (error) {}
    }

    window.setInterval(saveMolecule,500);

    }()

) [/js]

<input type="hidden" name="smiles">
<input type="hidden" name="jme">
<input type="hidden" name="mol">
<input type="hidden" name="rinfo">
<input type="hidden" name="exacts" value="n">

 <input class="btn btn-primary" type="button" value="Exact Search" onClick="submitChemMolClientForm('y')"  >      
 <input class="btn btn-primary" type="button" value="Substructure Search" onClick="submitChemMolClientForm('n')" >

            </div>

<div id='myresults' style='display:none'>
</div>

<div id="loading"  style="display:none"></div>

	<div id="more_results">
			
	</div>
	
	<div id="page_loading" style="display:none" align="center" >
		<img src="../images_new/loading.gif" />	
	</div>
			
</div>