Thursday, 8 October 2009

Browser-based chemistry is here - its name is ChemDoodle Web Components

So...what's to say? Just check out ChemDoodle Web Components. It's Javascript. It's Open Source. It's running in your browser. It's doing funky chemistry.

Don't think it's going to affect you? Hear that noise? That's a paradigm shift.

Let's chart a brief timeline of what has led up to this:
  • 1995 Nov - JavaScript (then LiveScript) first released
  • 2008 Jul - Rich surveys all prior work at the intersection of Javascript and Chemistry, and identifies where Javascript can make the most impact on the web
  • 2008 Oct - blahbleh implements a Javascript 3D molecular editor and viewer, molecools
  • 2008 Dec - Duan Lian uses GWT to translate Rich Apodaca's lightweight Java cheminformatics toolkit, MX, into Javascript (website, demo)
  • 2009 Jan - I develop a Javascript 3D molecule viewer, TwirlyMol
  • 2009 Jan-Feb - Duan Lian releases a preview of the world's first Javascript molecular editor, jsMolEditor
  • 2009 Aug - Kevin Theisen releases ChemDoodle Web Components

7 comments:

Kevin Theisen said...

Hi Noel,

Thanks for the timeline! I try to extrapolate a bit further into the future of Javascript/Canvas in a MacResearch article:

http://www.macresearch.org/chemdoodle-web-components

This is definitely an exciting time for chemistry on the web!

-Kevin

Egon Willighagen said...

The ChemDoodle is actually pretty neat.

How does it allow extracting MDL/CML/... ?

Kevin Theisen said...

The ChemDoodle Web Components 2.5.0 have just been released.

@Egon

File I/O is discussed on the components introduction page and in the API.

Right now the supported protocols are MDL MOL (read/write), MDL SDF (read/write only first molecule) and RCSB PDB (read). Of course, we have plans to add many more formats in the future. You can view the related functions in the API. To see how they are implemented, just do a text search for the function in the ChemDoodle Web Components javascript file.

Also Egon, I've been following your blog and I am impressed with your Google Wave projects. If you need GUI components for them, the ChemDoodle Web Components are a perfect choice, and I'd be glad to collaborate with you.

Bests,
Kevin

Josef Scheiber said...

Just remembered your post when I saw this editor:
http://www.chemene.com:8080/ccd/jsdraw/

Cheers, Sepp

baoilleach said...

@Sepp: Thanks for that. It's certainly an interesting development - a fully featured 2D molecular editor in Javascript.

One of the goals of the post is to really encourage other people to start taking Javascript for chemistry seriously. So hopefully we will see more and more applications like this over the coming years.

Egon Willighagen said...

Anyone here who knows what happened to Chemene?

See: http://blueobelisk.shapado.com/questions/what-has-happened-to-chemene-com

JSDraw said...

JSDraw is back at http://www.jsdraw.com