Organic chemistry 

reactions online

Melanie Burger
M. Corrin, J. Jenkinson, G. Deslongchamps

link to slides:  http://slides.com/mbrgr/icce2014

Lab3D.io


1. What are CWCs?

// ChemDoodle Web Components 6.0.1
var ChemDoodle = function {
	
	var ChemDoodle = {};
	
	//make cool stuff!!!
	
	return ChemDoodle;
}
  • 2D, 3D chemical graphics
    • HTML5 <canvas>, WebGL
  • High-level API
  • Cloud services
  • GPLv3 license
web.chemdoodle.com

1.1 Demo no. 1

  var transform = new ChemDoodle.TransformCanvas('transformer', 350, 350, true);
  ChemDoodle.io.file.content('assets/af.mol', function(fileContent){
  	transform.loadMolecule(ChemDoodle.readMOL(fileContent));
  });

1.2 Demo no. 2

2. What can you do with them?

  1. Scientific apps

  2. Educational publishing

  3. Teaching tools

2.1 Lab3D


www.lab3d.io

www.lab3d.io/oldwww.lab3d.io

2.2 Technology stack



2.3 Motivation




"Visualizations help make complex information cognitively tractable."

Uttal, D. H., and K. O. Doherty. 2008. "Visualization: Theory and practice in science education"

2.4 Molecular representations


2.5 Multiple representations




Ainsworth, S. 2008. "Visualization: Theory and practice in science education"



  • more familiar informs less
  • compare & contrast
  • build representational insight

Lab3D.io


2.6 Future development

  • 2D animations?
  • Meet ON accessibility guidelines
  • Performance optimize
  • Enable contributions
  • Create a public API

Thank you

Further questions?



ICCE exhibition booth #4

Further reading?

Support

3. Getting started

CWC installation

 <script src="http://hub.chemdoodle.com/cwc/latest/ChemDoodleWeb.js">
 </script>

See also: WordPress install tutorial

3.1 Placing in a HTML page

<script>
  //1. Instantiate component
  var viewer = new ChemDoodle.ViewerCanvas( 'viewer', 100, 100 );
  
  //2. Optional: Set visual specifications (if different from defaults)
  viewer.specs.backgroundColor = 'blue';
  
  //3. Read and load data into the component
  var methaneMolFile = 'Molecule Name\n  CHEMDOOD07051400583D 0   0.00000     0.00000     0\n[Insert Comment Here]\n  1  0  0  0  0  0  0  0  0  0  1 V2000\n    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\nM  END';
  var molecule = ChemDoodle.readMOL( methaneMolFile );
  viewer.loadMolecule( molecule );
  
  //Component is generated!
</script>
CWC tutorials

2.1b Org. Chem. Flashware












2.1c ChemTube3D












www.chemtube3d.com



ICCE2014

By mbrgr

ICCE2014

  • 1,382