Hi I Know how to find the maximum common substructure between molecules but I want to find part(s) that is not a common substructure e.g.
between c1cc(ccc1C(O)=O)N c1cc(ccc1C(O)=O)NC(C)=O c1cc(ccc1C(O)=O)N is common to both using UniversalIsomorphismTester.getSubgraphMaps(molA, molB); but I need to also get return the none matching substructure namely C(C)=O ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier. Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
