“Process Mass Intensity” calculation in Yield101 app

Continuing on the trend of adding green chemistry features to apps, which started with a previous train of thought, a useful reference value for reactions is the Process Mass Intensity. As it happens, the Yield101 app is very well positioned to be the recipient of this upgrade.

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Web-accessible data for Green Solvents

This is the second blog post pertaining to the Green Solvents app, before it has been approved on the iTunes AppStore – except that this one is about the data. Actually it’s not really about the data at all – it’s about the method of delivering the data. Let me explain.

Looking at the Molecular Materials Informatics site, you might get the impression that the company only makes mobile apps, and that’s it. But in fact the company has quite an extensive stealth web strategy, which includes a project called MolSync, which has recently been harnessed to provide auxiliary cheminformatics support for MMDS. As well as back-end functionality, there is also a toolkit of user-facing cheminformatics widgets for various tasks.

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Wait’n’see app: Green Solvents

Watch this space if you have an iPhone/iPad, and care about which solvents are “greener” than others: a new app called Green Solvents has been submitted to the AppStore. The app is free/ad supported, and very simple: it lists solvents defined by the ACS Green Chemistry Initiative, with their environmental effects ratings.

The story behind this app is a triumph of social networking: it started with Sean Ekins posting a tweet, and a few days later, a new app was sitting on the iTunes AppStore waiting for review. More details coming soon!

MMDS with remote procedure calls: email SVG

Version 1.2.8 of the Mobile Molecular DataSheet has been submitted to the AppStore: with any luck, the new version will be available within a few days. The release schedule got moved forward a little bit because the previous version inadvertantly blanked out two of the icons on the main menu (oops). The new version introduces a significant new feature that has been in the works for some time: MMDS now makes use of remote procedure calls to provide some of its functionality. The first such feature to be exposed is the ability to generate SVG (scalable vector graphics) of images when sending molecules, reactions or datasheets via email. Continue reading

5 kinds of open: source, data, algorithms, formats and protocols

Over the years I have often found myself favourably inclined towards the principles of openness in the field of software in general, and scientific software in particular. While I use many open source products on a daily basis, and have personally contributed to the free software gestalt, openness comes in many different forms, and they are not all applicable to all situations.

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Melting point prediction for MMDS by way of Open Notebook Science

As described in the UsefulChem blog, the Open Notebook Science WebServices project has been making good use of a collection of high quality, well curated physical property data, in particular: melting points. As many people have independently discovered, melting points have traditionally yielded poor results when subjected to attempts to use chemical descriptors to predict properties, as compared to other related physical properties, such as boiling point. It would seem, from recent results, that the reason for these poor results may well be primarily due to low quality data. As the data is cleaned up, the correlations improve.

These new results, which are based on open data, are made available to the world by way of webservices, and more recently, the functionality has been made available using the MMDS webservices protocol. MMDS (the Mobile Molecular DataSheet) uses an openly defined protocol which allows it to communicate with an arbitrary webservice. The Open Notebook Science physical property prediction service is now included in the default set of webservices offered to users of MMDS.

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