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 http://discoverygroup.chemaxon.com/MGSandbox/jkdemo.jsp. Do you think that can be relevant for you?