Mobile sketching: convert group to formula

Version 1.3.9 of the Mobile Molecular DataSheet (MMDS) for iOS has just come out, and it brings a nice improvement to molecule sketching: there is now an action button for converting a selected terminal group into an inline abbreviation, which is automatically set to its molecular formula:

The action subsumes the selected atoms into an inline abbreviation, so the original chemical structure is preserved. Representing formulae within a molecular structure is a very common way to condense representations of a structure, and using this method ensures that the structural nuances are not lost, i.e. the abbreviation can be restored by re-expanding it, and the overall molecular formula for the structure is still calculated correctly. Continue reading

ODDT: web page crawling in search of images

The latest alpha testing version of ODDT (Open Drug Discovery Teams) has been enhanced to be considerably more graphical. The back-end server operates by regularly polling for predefined Twitter hashtags, and assimilating new content into its own stream. For several revisions, links that contain chemical data (structures, reactions, datasheets) have been recognised explicitly, and handled by the app, allowing the content to be previewed and used in conjunction with other apps. Now images are handled as well: tweets with links that go directly to images are recognised as such, and links that lead to HTML pages are downloaded and crawled, in search of references to embedded images.

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