To continue on in the series of reaction-based cheminformatics on the MolSync website, the final missing search piece has now been implemented: reaction similarity. This works in a manner that is analogous to the transform feature, insofar as if you just draw one side of the reaction, or draw both sides but provide no atom-to-atom mapping information, the search behaviour just uses the molecules as-is. If you do provide atom mapping, though, the search gets a whole lot more specific. Continue reading
Month: May 2016
MolSync reaction searching: atom mapping
The latest unit of progress for the molsync.com site is the addition of an interface for atom mapping. As mentioned in the previous post, basic reaction searching capabilities are operational, but more sophisticated techniques require a way to specify which atoms map to each other on each side of the reaction scheme, in order to describe a transformation. Continue reading
MolSync reaction searching: basic pieces in place
The last update of the MolSync site added a visual overhaul and molecule searching. Today’s update brings along the basic UI for reaction searching, and preliminary functionality for various kinds of reaction searching by structure. Continue reading
MolSync site with visual overhaul
As mentioned in previous posts, the MolSync site has had a major redesign under the hood, and now it has been followed up with an aesthetic re-skinning. The presentable web content was always presented as somewhat of a placeholder, since the main purpose of the site was to expose certain cheminformatics and data hosting capabilities, in particular to boost the functionality of various mobile apps. Now that it is evolving into a site that provides user-facing functionality as well, it is time for a little bit more attention to detail on the design front. Continue reading
MolSync web structure searching
As mentioned in the previous post, the MolSync (.com) website and the technology behind it have been moving forward rapidly. The public-facing deployment now shows a proof of concept page for performing molecule searches: molsync.com/search/molecule.php. Continue reading
MolSync overhaul: back to the web, now with reactions too
Things have been a bit quiet in these parts lately, but not due to inactivity: far from it. In between working on some exciting projects with Collaborative Drug Discovery, I have been quietly making rapid progress on several important key technologies. These include the OS X Molecular DataSheet (XMDS), presiding over a growing collection of reaction data, and most recently a complete overhaul of the MolSync website, which provides cheminformatics support services of various kinds. Continue reading
Cheminformatics 2.0 