User 820e1cd6b2
21-12-2010 08:09:55
Dear all,
I would like to compare a set of molecules based on their atom set. To be more specific, I would like to get the number of common atoms a set of molecules share. How can I accomplish that in an easy and fast way?
Moreover, is there also a way to create a numeric feature vector for a set of molecules indicating the number of different atom types?
Thank you and best regads