Removing Atoms

User a9d76a1173

27-01-2014 18:24:38

I would like to  find the largest connected graph in a molecule after removing some atoms. I tried using Molecule.removeAtoms(MolAtom atom)


How do you find whether the remaining atoms are connected or not. I tried Topology Plugin, but it never detects disconnected Molecules. Not sure what the best approach to solve this problem. Thanks.

User a9d76a1173

30-01-2014 18:20:18

Can anybody shed some light on this??

User 851ac690a0

31-01-2014 05:42:56

Hi,


I've found some suitable methods in the MoleculeCgraph class.


Please try these  ones "getFragCount" and "findFrag".


http://www.chemaxon.com/marvin/help/developer/beans/api/chemaxon/struc/MoleculeGraph.html 


Jozsi