public IAtomContainer getSpanningTree ( ) { IAtomContainer container = molecule . getBuilder ( ) . newInstance ( IAtomContainer . class ) ; for ( int a = 0 ; a < totalVertexCount ; a ++ ) container . addAtom ( molecule . getAtom ( a ) ) ; for ( int b = 0 ; b < totalEdgeCount ; b ++ ) if ( bondsInTree [ b ] ) container . addBond ( molecule . getBond ( b ) ) ; return container ; }
Access the computed spanning tree of the input molecule .