How would that work if there were multiple overlapping subgraphs?
I would imagine you would want something like
IAtomContainerSet SomeHelperClass.merge(IAtomContainer mol1,
IAtomContainer mol2, int minCommonEdges)
Tim
On 26/11/2016 16:56, John M wrote:
No convenience method, curiously addAtom() does a unique check (so
that's safe but inhibits the common case) but addBond(), etc doesn't.
I'm actually going to update the add(IAtomContainer) method to do what
you need...
John
On 26 November 2016 at 16:39, Tim Dudgeon <[email protected]
<mailto:[email protected]>> wrote:
Given 2 molecules that have potentially overlapping subgraphs, is
there
a simple way to merge into a single structure?
Of course there could potentially be multiple overlapping
subgraphs so I
suppose you would want to generate merged structures for each one.
Tim
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