User 48b145d3f5

08-11-2011 18:40:33

Dear ChemAxon support,

I would like to know if the results from LibMCS - as API - would allow the retrieval of the common scaffold.

My code is:

LibraryMCS mcs =

new LibraryMCS();

..then I add molecules to the mcs object, and after that I set the enumerator

LibraryMCS.ClusterEnumerator mcsEnum = mcs.getClusterEnumerator(


I couldn't find a method to retrive the common scaffold this way. Should I load all the molecules in each cluster back into MCES and run the search for each cluster? What would be the most efficient way?




ChemAxon efa1591b5a

09-11-2011 08:58:52

Hi Francesca,

When the LibraryMCS.ClusterEnumerator is obtained via the getClusterEnumerator(boolean) method with a paramter 'true' then the ClusterEnumerator lists the 'leaves' of the cluster hierachy. These are the actual input structures to be clustered. In order to get the higher level scaffolds you should change your code to 

LibraryMCS.ClusterEnumerator mcsEnum = mcs.getClusterEnumerator( false );

This should do the trick.

Does this help?



User 48b145d3f5

22-11-2011 18:31:28

Thank you Miklos. Yes, that solves the problem.