Friday, June 22, 2012

Depiction of chemical graphs

I read just now about the new ChEBI release and particular this nice drug with gold in it:

This is a wonderful structure!

Notice the InChI given for this structure below, which shows actually a charge-separated structure. And this InChI has a "/q;;+1". That suggests to me that only the gold is charged, and thus that the full structure is charged. That does not match the drawing.

Is that inconsistent? Yes. Welcome to cheminformatics :)