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Removing Atoms
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Lochana

Joined: 02 Mar 2009
Posts: 25

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Link to postPosted: Mon Jan 27, 2014 7:24 pmPost subject: Removing Atoms Reply with quote

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.



Last edited by Lochana on Thu Jan 30, 2014 7:21 pm; edited 1 time in total
Lochana

Joined: 02 Mar 2009
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Link to postPosted: Thu Jan 30, 2014 7:20 pmPost subject: Reply with quote

Can anybody shed some light on this??

Jozsef
ChemAxon personnel
Joined: 25 May 2004
Posts: 568

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Link to postPosted: Fri Jan 31, 2014 6:42 amPost subject: Reply with quote

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

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