Thursday, 31 July 2008

Calculate circular fingerprints with Pybel II

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OpenBabel 2.2.0 came out a little while ago with a lot of new features. One of the new features is a breadth-first iterator over a molecul...
6 comments:
Wednesday, 23 July 2008

Chemistry in R

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For many cheminformaticians, R is the preferred way of analysing multivariate data and developing predictive models. However, it is not so ...
12 comments:
Tuesday, 15 July 2008

Review of "IronPython in Action"

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The three most well-known implementations of Python are the original C implementation (CPython), one in Java (Jython), and one in .NET (Iron...
4 comments:

Reacting to questions

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Don't blink or you'll miss it. My 15 minutes of fame starts now.* David Bradley tracked me down in cyberspace, and turned me into a...
Thursday, 10 July 2008

Pipeline Python - Generate a workflow

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Workflow packages such as Pipeline Pilot , Taverna and KNIME allow the user to graphically create a pipeline to process molecular data. A ...
7 comments:
Tuesday, 8 July 2008

Chemoinformatics p0wned by cheminformatics

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The headline says it all. After two weeks, and thousands, er...40 votes, the results are in: 26 for chem i nformatics , 14 for that other on...
2 comments:
Sunday, 6 July 2008

Cheminformatics toolkit face-off: Speed (Python vs Java vs C++)

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It's a bit meaningless to compare speeds of different toolkits performing the same operations. Functionality is really the reason you ar...
6 comments: