Friday, 23 September 2016

Open Babel 2.4.0 released

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As announced by Geoff on the mailing list, Open Babel 2.4.0 is now available to download: I'm pleased to announce that Open Babel 2.4.0...
Sunday, 21 August 2016

My new thing - providing manuscript images as PDFs

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My latest oeuvre (on the topic of which fingerprint is best ) was published by J. Cheminf. a few weeks ago. For the first time, instead of p...
4 comments:
Tuesday, 2 August 2016

Open Source Cheminformatics Toolkits - they keep on coming

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It has been just over three years since I last surveyed the world of open source cheminformatics toolkits. So what's new? Kekule.js ...
Monday, 18 July 2016

Your SD file will never be the same again...with ASCII depiction

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A recent blog post showed how to depict a record in an SD file from within Vim. This of course is no help to those readers who have yet to ...
1 comment:
Thursday, 14 July 2016

Even more molecular depiction in Vim

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Previous posts focused on popping up an ASCII depiction in Vim, but what doing something with the PNG output from Open Babel? Is there any...

The 7th Joint Sheffield Conference on Chemoinformatics - a real tweet

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Just back from the Sheffield meeting , which takes place every 3rd year. Great meeting as ever - tribute was paid to John Holliday for the l...
2 comments:
Tuesday, 12 July 2016

Basic Graphviz input file generator in Python

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Generating a Graphviz Dot input file is fairly simple, so I tend to code it up myself rather than use an existing library. However the need ...