Sunday, August 14, 2011

Same or different molecules - what do you think?

We've recently done some extensive testing of currently available cheminformatic tools to decide which ones could be integrated to mcule (results of these tests will be published soon in this blog!). One of the simplest tests was reading and writing SD files with a particular tool and check if there is any information loss/excess during conversion. Since the registration system of mcule is primarily based on InChI, we generated InChIs from both input and output SD files and looked for differences. While we identified a number of tool-related issues, we also found some interesting cases where the input and output molecules were identical per see, but they got different InChIs.