Microsoft Word app and vector-drawn molecular graphics

msword_ipadLike a few hundred million other people, I was curious to see what the newly released Microsoft Word for iPad app was capable of. One feature in particular is of great interest to me: the rendering of DrawingML graphics. It does not go without saying by any means that the app will abide to its own (very complex) format specification, but I am pleased to report that it does.

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The Green Lab Notebook project: where it’s at

gln_snap20140324Last week I was at the American Chemical Society meeting in Dallas, which was incidently a particularly enjoyable gathering. I presented two talks, one of which described some of the latest developments of the Green Lab Notebook project (for slides, see slideshare and figshare). After having given a couple of talks about this as yet unfinished app, it’s time to start the run-down checklist for what goes into a minimum viable product.

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What to expect from me at the Dallas ACS 2014

coverACS2014Like many (or most) chemists in North America, the twice annual American Chemical Society (ACS) mega-meeting is an important calendar event in spring & autumn. Its primary value proposition is networking, but it also provides an important source of stretch goals. I’ll be presenting two talks, one on Monday about electronic lab notebooks, and the other on Tuesday, about cloud computing. Read the rest of this entry »

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Green Lab Notebook: more on balancing & green metrics

gln_greensteps1Recent blog posts (here & here) have chronicled the experiment editor for the Green Lab Notebook (GLN) app-in-progress. The green chemistry metrics and some interesting stoichiometry/equivalents/balancing issues for multistep reactions have been grappled with. Read the rest of this entry »

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Open source ECFP/FCFP circular fingerprints in CDK

circular_rocAs of now, the latest version of the popular open source Chemical Development Kit (CDK) has its own implementation of the highly regarded ECFP and FCFP classes of chemical structure fingerprints (sometimes referred to as circular or Morgan fingerprints). While the general recipe for this kind of fingerprint has been available for awhile, and there are a number of implementations in various different toolkits, this one distinguishes itself in several ways: it has been implemented as closely as possible to the description of the original definition (without having access to the trade secrets that were left out of the paper); it includes resolution of chiral centres; it is freely available as open source Java code; and, last but not least, the algorithm is designed to be as portable as possible, with no major dependencies on specific programming languages or cheminformatics toolkits. Read the rest of this entry »


Major new version of TB Mobile app

tbmobile2_intro1The TB Mobile app for iOS has just received a major new update on the iTunes AppStore. Version 2 of the app brings some fairly powerful cheminformatics functionality to this free mobile app for tuberculosis research. Produced by Collaborative Drug Discovery, built by Molecular Materials Informatics, and organised by Sean Ekins, this app is pushing the boundaries of real science on mobile devices in several important ways. Read the rest of this entry »

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Green Lab Notebook: metrics block

gln_metricsAAs mentioned in the previous post, the experiment editor for the Green Lab Notebook app is fleshing out. At this point, the quantity blocks are now fully operational, and they are followed up by a block describing the green chemistry metrics that are pertinent to the reaction. Read the rest of this entry »

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