Tuesday, 14 August 2012

It all adds up to a new descriptor Part II

As described in an earlier post, it's pretty easy to implement a new group contribution descriptor with Open Babel just by editing a text file. Well, that post inspired Andy Lang to use this feature to develop a melting point model which you can download right now and apply using Open Babel.

You can read the announcement of the model on the OB mailing list or get the model and read all the details including exactly how it was developed over at Jean-Claude Bradley's Open Notebook Science wiki. The image above by Andy Lang shows the performance of the model on a test set ([Update 02/2018]: see image at Figshare instead).


Geoff said...

Is this in SVN? If not, could you submit it for merging into 2.3.2? Thanks!

baoilleach said...

It's now in there. SVN r4987.