Friday, 28 March 2008

Pybel as a generic API for cheminformatics libraries - proof of concept using CDK

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I'm very interested in interoperability of open source chemistry codes. Following a comment by Egon on a recent post of mine, I starte...
1 comment:
Wednesday, 26 March 2008

MadMol - Chemistry-aware code

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There are definitely better things you can do with the functional group fingerprint (FP4) of OpenBabel , but instead, I've created MadM...
1 comment:
Friday, 21 March 2008

Python - the scripting language of chemistry

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Python is a cross-platform scripting language which is easy to learn, and encourages readability and elegant code. If you're a chemist,...
4 comments:
Monday, 17 March 2008

Cube file considered harmful

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Several quantum chemistry packages can be encouraged to output the electron density or the magnitude of the wavefunction for a particular or...
2 comments:
Monday, 10 March 2008

Pybel publication in Chemistry Central Journal

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Our Pybel paper has just been published in the new Open Access journal, Chemistry Central Journal : Pybel: a Python wrapper for the OpenBabe...
Tuesday, 26 February 2008

Molecular Modelling: Tools, GUIs and Visualisation

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I've just been invited to speak at " Molecular Modelling: Tools, GUIs and Visualisation " (March 11-13, Runcorn, UK), a meetin...
3 comments:
Sunday, 24 February 2008

How to eyeball your clusters

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A common task when dealing with multidimensional data is to cluster the data somehow. People have been known to spend a lot of time worrying...
6 comments: