incomplete ring systems as MCS from LibMCS

User 2650c14de5

07-06-2011 17:03:27

Quite frequently LibMCS would present an incomplete ring systems as the maximal common substructure for a set of molecules. For my purposes this doe snot help as I am interested in identifying substructures for perfroming SAR-type analysis. Is there a way to force LibMCS to only identify complete ring systems as maximal common substructures.

ChemAxon efa1591b5a

08-06-2011 08:51:57

I'm afraid this functionality is not yet available in LibMCS. Something similar is provided by the Bemis-Murcko frameworks, that can be used to group compounds (I would not call that clustering, but it's related to clustering). You may wish to give it a try online at Do you think that can be relevant for you?