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Javascript Reaction Editor and Cheminformatics Library

kemia.github.com

Apache-2.0 license

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Name		Name	Last commit message	Last commit date
Latest commit History 709 Commits
.settings		.settings
bin/com/kemia		bin/com/kemia
css		css
images		images
kemia		kemia
scripts		scripts
test/java/com/kemia		test/java/com/kemia
third-party		third-party
.classpath		.classpath
.gitignore		.gitignore
.gitmodules		.gitmodules
.project		.project
LICENSE		LICENSE
README		README
build.xml		build.xml

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Kemia

Kemia is a javascript chemical structure and reaction editor and chemistry toolkit.

To see what it can do, check out the demos at http://kemia.github.com

Using Kemia

<html>
	<head>
		<script src='http://kemia.github.com/js/kemia.js'/>
		<script>
		  function initPage(){
			var smiles = 'N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O';
    			var mol=kemia.io.smiles.SmilesParser.parse(smiles);
   			kemia.layout.CoordinateGenerator.generate(mol);
    			var renderer = new kemia.controller.ReactionEditor(goog.dom.getElement('kemia'));
    			renderer.setModels([mol]);
			}
		</script>
	</head>
	<body onload="initPage()">
	  <fieldset> <legend>Glutathione disulphide</legend> 
		<div id="kemia" style="width: 100%; height: 400px"></div> 
	  </filedset>
	</body>
</html>

Building Kemia

Kemia depends on the Google Closure Library:  http://http://code.google.com/closure/library/ 

It is compiled with the Plovr Closure build tool http://plovr.com/.  Plovr is used both to compile the precompiled distribution file, as well as for dynamic compilation during development.  

The ant script build.xml includes targets to run Plovr and a slightly modified copy of the plovr.jar is included in the third-party folder.  To build Kemia, you will also need Java 1.6+ and ant installed.  

The default target for the ant script is a usage guide, so executing 'ant' at the command prompt, in the base kemia directory, will output something like this:
> ant
Main targets:

 build-deps          rebuild deps.js file
 build-docs          build the JsDoc documentation
 clean               delete generated files
 compile             compile with plovr
 run-compile-server  run plovr dynamic compilation server
 test                Start Selenium ; Run Junit tests ; stop Selenium
 usage               Display main targets by running 'ant -projecthelp'
Default target: usage


Executing "ant compile" will generate the minified and compiled library at build/kemia.js, this contains everything you need to start using Kemia in your webpage.


Developing Kemia

Executing "ant run-compile-server" will start the plovr dynamic compile server, see the Getting Involved Guide at http://kemia.github.com/ for more information.