Open & green: recent developments

oddt_2013jan2013 has gotten off to a great start in general, but particularly so for two free apps. After we published an article about using apps for green solvent selection in the American Chemical Society’s new green-themed journal, the ACS picked up the news and released it as an entry for their weekly PressPac. We’re very optimistic that this will help get the word out, and if anyone wants more information for a followup article, we’re all over that.

There has also been an increasing amount of interest in the Open Drug Discovery Teams (ODDT) project, and we’ve just added 3 more topics in the last few days, Rare Disease Report, Fibromuscular Dysplasia and iCancer. Continue reading

Structure-property calculation with MMDS

mmds_calcprop1Version 1.4.1 of the Mobile Molecular DataSheet (MMDS) has just been submitted to the iTunes AppStore, and its notable new feature is the ability to select a datasheet and calculate structure-based properties. A new column is created for each selected property, and the calculation feature is applied to each row. The available properties currently include molecular weight/formula, log P, molar refractivity and topological polar surface area. The functionality is provided by the webservice. Continue reading

SketchEl gets an update: MDL MOL extensions for zero-order bonds

MainLogoThe open source project SketchEl, hosted by SourceForge, is a cheminformatics-focused structure editor that I wrote back at the dawn of time (also known as the year 2005). The latest version, 1.56, adds in MDL MOL extensions that allow this popular legacy format to be used for reading and writing structures that use zero-order bonds, and non-computable virtual hydrogens, as described in J. Chem. Inf. Model., 51, 3149-3157 (2011). Continue reading

Feature preview: integrated searching within apps

metasearch_collageCurrently there’s a new feature in the works that’s going to make searching for compounds more convenient. The internal name is “MetaSearch”, because it’s a webservice that layers itself on top of existing search engines, and pulls together the best content from each of them and does a variety of additional processing.

As can be seen from the collage to the right, the new feature will first be made available in the Mobile Molecular DataSheet app for iOS, and will appear in the version 1.4 release. Continue reading

Green chemistry apps in the literature

acsgreenThere is now at long last a publication describing our efforts to promote green chemistry using mobile platforms: see the latest article in ACS Sustainable Chemistry and Engineering. It’s free to download the PDF, so check it out now. The article describes the Green Solvents app, the green-relevant calculations that are included in the Yield101 app, and the Open Drug Discovery Teams topic devoted to green chemistry. There’s also a nod to the Lab Solvents app (for Android), which is a more recent creation.