Tuesday, 18 December 2012

My year in review - Reviewing reviewing

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Like most scientists, from time to time I get asked to review papers, and a few years ago I decided to keep track of the reviews I did for v...
8 comments:
Tuesday, 11 December 2012

Cinfony 1.2 released

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Cinfony presents a common API to several cheminformatics toolkits. It uses the Python programming language, and builds on top of Open Babel...
Tuesday, 4 December 2012

Intro to Open Babel

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Recently I was asked (for the first time!) to provide introductory training for Open Babel. Here are the slides I put together: If you...
3 comments:
Tuesday, 20 November 2012

What's taking so long? - Profiling Open Babel

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Profiling code shows where all the runtime is spent. In the case of Open Babel, profiling is a bit awkward due to its use of dynamically-loa...
1 comment:

We can design molecular wires for you wholesale Part II

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As described previously , last year I published a paper in J. Phys. Chem. C with Geoff Hutchison on Computational Design and Selection of ...
1 comment:
Friday, 9 November 2012

Tricks with SMILES and SMARTS Part II

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A much-underused feature of SMILES is the ability to apply 'atom classes' to atoms using a colon (inside square brackets). So, for e...
3 comments:
Thursday, 8 November 2012

Plotting accesses on the axis Part III

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Following on from Parts I and II , this is the last in a series of posts exploring how journal access statistics provided by Open Access jo...
1 comment: