Friday, 20 November 2009

Chemical Identifier Resolver + TwirlyMol = Easily add molecules to a webpage

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Markus Sitzmann of the NCI/CADD team has been busy. He has combined the Chemical Identifier Resolver with TwirlyMol to enable you to conv...
13 comments:
Wednesday, 18 November 2009

My beaker overfloweth - New chemistry Q&A sites

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Stackoverflow is one of the best Question & Answer websites for computer programming. It uses a carefully designed social model to buil...
4 comments:
Monday, 16 November 2009

Cheminformatics Tutorial using Python and Silverlight

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Recently I introduced Webel , a Python cheminformatics module that runs entirely on web services. One of the advantages of such a module is ...
3 comments:
Tuesday, 10 November 2009

In memory of Warren DeLano

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Many of you will have heard the sad news about Warren. He passed away suddenly on November 3rd. His contribution to science through the dev...
Thursday, 5 November 2009

Introducing Webel - A cheminformatics toolkit built solely on webservices

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I'd like to introduce a new Cinfony module, Webel . Like the other components of Cinfony , Webel implements a standard API (see for exam...
6 comments:
Wednesday, 4 November 2009

In I go with Indigo, the new open source cheminformatics toolkit

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SciTouch LLC have just announced the release of a dual licensed (GPL or commercial) cheminformatics toolkit, Indigo . See Depth-First and ...
5 comments:
Sunday, 25 October 2009

How to correct 3D coordinates at stereocenters

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Given a set of 3D coordinates for a molecule, and whether the stereochemistry at particular atoms is correct or not, how would you fix any e...