Extending Molecules to work with 3D molfiles
Wed, 04/08/2009 - 18:12
Hi,
My name is James Jack, I'm a consultant working for Symyx (formerly I worked for MDL) in the UK.
I've written an iPhone application which performs name searches for structures using webservices like the DiscoveryGate webservice and ChemSpider. Currenly structures are rendered as 2D PNG images. There are a bunch of other webservices I plan to add.
Would there be any interest in extending Molecules to work with 3D molfiles? The DiscoveryGate webservice offers molfiles with 3D coordinates.
It would be cool to collaborate. The iPhone project I'm working on is an unofficial spare time "pet project" - more for fun that anything else, but if there were good use cases I could code for it might become more. If there are any webservices that deliver PDB content we could add those too.
Best Regards,
James
Thu, 04/09/2009 - 17:32
#2
Hi Brad,
That would be great. If you want to take a look at iChem its about 3 blogs from the top of the ChemSpider blog.
I found al least one potential webservice source for PDB:
http://www.rcsb.org/robohelp/index.htm#webservices/summary.htm
Drop me an email so we can talk on a less open channel.
Cheers,
James
Yes, I would be interested in adding molfile support to Molecules (it's one of the file formats on my to-do list). I also want to add support for other databases and search engines. Now that I have Pi Cubed in for review, I'll be able to spend some time on Molecules once again and hopefully be able to get some of this done.
If you'd like to contribute or would like to integrate the 3-D rendering engine with your application, I'm game.
As an aside, I've met a couple of folks from Symyx at the recent Lab Automation and Pittcon shows. I was there to sell the equipment I build for my day job at SonoPlot.