Thursday, 25 March 2010

Any other case of "Different InChIs from the Same Molecule"?: an experiment with MMsINC 1.0

Some days ago, an InChI bug was highlighted by Rich Apodaca on his blog:

me and Marco Fanton (see Marco Fanton web page) decided to perform an experiment with the 3M of 3D structures from MMsINC 1.0: we have created a small pure-Python script that is able to reshuffle the atom order of a given SDF file (you can write me if you are interested in the code), then we generated "on-the-fly" 10 random permutations for each of the 3M structures, automatically calculated the standard InChI, and searched for any "new" duplicated InChI.
Results? Interesting:

two molecules (MMs03263666 , MMs03263667) that are di-azo compounds (and this confirms the known bug)... and no other duplicates.