MCS ?

User 0224fcf261

17-09-2004 09:45:15

I was just wondering, is it possible using the JChem API to take a set of SMILES and calculate the Maximum Common Substructure (MCS) ?





Thanks


Alistair

ChemAxon efa1591b5a

17-09-2004 10:33:42

The current implementation of MCS is capable of finding the maximum common subgraph (or edge subgraph) of two molecules only.


However, we are working on various approaches to the MCS of a set of structures. One of these methods will be available in the next release of JChem.





Miklos

User 0224fcf261

17-09-2004 14:00:32

Thanks Miklos, i'll look forward to the next release! :-)