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Pistoia App Catalog: close to ready
The Pistoia Alliance App Strategy is getting quite close to releasing its first public-facing result. Phase 1 of the strategy involves deploying a catalog, which serves as a community-focused...
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More model building: log P, melting point, and beyond
To enhance the capabilities of apps, one of the main side projects that I’ve been working on in between other major distractions is a framework for building and applying models that correlate chemical...
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The Pistoia App Catalog, and why we need it
The Pistoia Alliance‘s App Strategy, which is soon going to open the doors on its first offering (phase 1), is initially intended to solve one of the gnawing problems faced by vendors of mobile apps...
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SAR Table: colour coded activities for lookups
The SAR Table app is undergoing a number of enhancements to make it more suited for planning new compounds based on existing structure-activity relationships. A lot of this has to do with property...
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SAR Table prediction of empty matrix cells
The next version of the SAR Table app is going to be accompanied by quite a few enhancements, one of them being the ability to use a previously built model to come up with predictions for empty cells...
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Printing the matrix view from SAR Table
In an upcoming version of the SAR Table app, it will be possible to export the matrix view, as shown on the device, as a printable PDF file. The document can be printed directly from your iThing, or...
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Publication-quality molecular rendering: behind the scenes
My most recent publication is now available as early access, and is entitled Rendering Molecular Sketches for Publication Quality Output (Molecular Informatics, 2013). As the title suggests, the paper...
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Matching multiple scaffolds at once with the SAR Table app
The SAR Table app has had the ability to match scaffolds to molecules for awhile now, but as of the latest release (1.3.4) just submitted to the AppStore, it will be able to match more than one...
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MolPrime (iOS) due for an overhaul
The MolPrime app is one of the first free apps from Molecular Materials Informatics. It was designed as a minimalist showcase for the powerful touch-based sketching technology of its older sibling, the...
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RealTimeChem and molecules: share ‘em if you got ‘em
The Open Drug Discovery Teams app (ODDT for short, or “Oddity” if you prefer) now includes the #RealTimeChem hash tag as its own separate topic. Recently written up C&E News, the chemistry-centric...
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Improved copying of molecule images to clipboard
This one has been on the to-do list for a long time, but for some reason never quite bubbled up to the top. Various apps, including the Mobile Molecular DataSheet, allow images of structures (or...
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ACS redux
The American Chemical Society meeting in New Orleans (April 2013) is now all wrapped up – at least for me anyway, there may be some last vestiges of action still going on. It was a fun meeting, and...
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Searching public databases from mobile apps: better feedback
A few iterations ago, some of the flagship mobile apps from Molecular Materials Informatics (namely the Mobile Molecular DataSheet, SAR Table and MolPrime+) added an integrated feature for searching...
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Adding statistics to ODDT topics
The Open Drug Discovery Teams (ODDT) app is undergoing surgery to add in longer term statistics logging for individual topics. The way things work presently is that new documents (“factoids”) are added...
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Finding vendors using mobile apps: compliments of PubChem
Users of the PubChem service may have noticed that the hit records include a list of vendors and links to the compound records for their site (e.g. see here). The Mobile Molecular DataSheet (MMDS) app,...
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ACS Chemical Information Division (CINF) and the ODDT app
One of the outcomes of the recent American Chemical Society meeting in New Orleans is that my usual haunt – the Division of Chemical Information (CINF) – needs to do a bit more work to publicise...
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ChemSpider now integrated into searching with MMDS
As of now, searches initiated from the Mobile Molecular DataSheet (MMDS), MolPrime+ or SAR Table include results obtained by searching the ChemSpider database, as well as ChEBI and PubChem. The results...
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Mobile sketcher improvement: charge buttons alongside the periodic table
An addition that I’ve been meaning to implement for awhile: double-tapping on an atom within the structure sketcher, using apps such as the Mobile Molecular DataSheet, MolPrime and others, brings up a...
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Copying images of structures with MolPrime
Starting with MolPrime for iOS, the copy image to clipboard feature is being enhanced so that it can also copy structure images to the system photo roll, i.e. the same place where newly snapped...
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Video demo of Living Molecules app: chemical glyphs on posters
To view a very early (pre-pre-alpha) demo of the Living Molecules app, check out this YouTube clip. In a nutshell, this app can be used to photograph molecular glyphs, which work like QR codes, except...
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