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Sneak preview: 3D molecule viewing in Open Drug Discovery Teams app
Posted in mobile devices, ODDT on 23-May-2012
The Open Drug Discovery Teams app will soon acquire a new feature: viewing of 3D molecules from within the app. It will be the first app from Molecular Materials Informatics to make use of recently developed OpenGL code for molecule rendering and visualisation in 3D. Click on the thumbnail on the right for a very short demo, which shows ODDT in action, opening up a factoid-tweet that provides as its payload a 3D conformation of aspirin.
Tweeting chemistry from mobile apps: one less step
Posted in cheminformatics, cloud-servers, MMDS, mobile devices, ODDT on 20-May-2012
A new feature will be making its way to the Mobile Molecular DataSheet, and other apps, soon: tweeting out chemical data (molecules, reactions, datasheets) without having to login to a repository for storing the source data. All that’s required is authorisation of your Twitter account, as configured within iOS.
To see a preview of how it works, click on the image to the right, to watch a short screencast.
Venturing into the world of 3D
Posted in mobile devices on 19-May-2012
Over the last week or so, I’ve been spinning up some test code and infrastructure for supplementing my mobile apps with 3D viewing capabilities. This involves adventuring into the wild world of OpenGL ES, which is quite a maze of toolkits, meta-toolkits, versions, subsets, deprecated functions and optimisation gotchas. Nonetheless, I now have a widget capable of displaying 3D MOLfiles, and thus far allowing finger-dragging to rotate, as you can see if you click on the image to the right and watch the short screencast.
MolSync v1.2 adds iCloud support
Posted in cheminformatics, cloud-servers, dropbox, mobile devices, molsync on 11-May-2012
MolSync v1.2 has just been submitted to the AppStore, and with any luck will pass through the review process in a week or so. The new version adds another repository type: iCloud. In prior versions, the app supported only Dropbox, but has always been intended to support a variety of services. Read the rest of this entry »
UI tweaks: corner tabs and general configuration settings
Posted in MMDS, mobile devices on 7-May-2012
The editor panels for the MMDS app (structures, reactions and datasheets) have been augmented to include new buttons along the top corners, which can be used to close the editor. These are analogous to buttons in the main bank for close and save and close without saving. This addresses a minor but persistent inconvenience: previously, the main command bank had to be open in order to exit from any of the editor panels. Read the rest of this entry »
Sneak preview: SAR Table matrix view
Posted in cheminformatics, mobile devices, SAR table on 5-May-2012
The SAR Table app is currently undergoing surgery to add a major new feature: the matrix view, which allows two columns to be plotted against each other, e.g. R1 vs. R2. Cells at the intersection of two values are plotted with a colour/gradient that is indicative of the response, i.e. the activity. The sample snapshot to the right displays several activity values using the “heat map” colour scheme.
The new feature is in its early stages, and the visual feng shui will certainly mutate before the next release, but the core functionality is operational. Stay tuned for the next major version.
Open Drug Discovery Teams presentation at Montreal NewTech
Posted in cheminformatics, cloud-servers, mobile devices, ODDT on 2-May-2012
Last night I presented a 5-minute slideshow/5-minute questions for Open Drug Discovery Teams, at the Montreal NewTech event. The slides are up on slideshare, and a video will be forthcoming in the not too distant future.
Encapsulated PostScript (EPS) graphics from mobile or web
Posted in cheminformatics, cloud-servers, MMDS, mobile devices on 28-Apr-2012
The remote procedure calls
provided by molsync.com now allow the creation of publication quality graphics in a number of formats. The list has been extended to include Encapsulated PostScript (EPS), which can be generated using the web interface, or from the next version of the Mobile Molecular DataSheet (currently awaiting review).
Super Friday app update, and a positive Apple experience
Posted in chemspider, dropbox, MMDS, mobile devices, molprime, molsync, ODDT on 27-Apr-2012
Most of the apps from Molecular Materials Informatics have been updated recently, due to the iPad3: the retina-class screen has half again as many pixels as a 1080p monitor (i.e. a lot), and the performance profiles of some graphics operations have changed. A few things that were fast became slow, and so a few tweaks were necessary. A whole lot of apps got reviewed and passed in quick succession: MolPrime+, MMDS, MolSync, ODDT and ChemSpider Mobile. Others will follow soon.
MolPrime+ adds stereochemistry and tautomer calculation
Posted in cheminformatics, cloud-servers, mobile devices, molprime, property calculation on 21-Apr-2012
The MolPrime+ app has recently been adding new property calculation features. It now provides for the calculation of CIP stereochemistry labels and tautomer interconversions. Read the rest of this entry »
