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Matching atoms and storage in cluster_graph #28

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bannanc opened this issue Jul 12, 2018 · 1 comment
Open

Matching atoms and storage in cluster_graph #28

bannanc opened this issue Jul 12, 2018 · 1 comment
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long term Caitlin did not have time to address question Needs to be explored further

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@bannanc
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bannanc commented Jul 12, 2018

In PR #24 I add support for multiple layers in ClusterGraphs outside the indexed atoms. To do this I took advantage of a networkx matching function nx.algorithms.max_weight_matching (the same one we used in smarty).

It is possible there are other matching algorithms that would make more sense for this purpose. At some point I will investigate the other options for matching and compare how this algorithm pairs atoms to how I would pair atoms as a chemist.

I think the current matching is sufficient, I just wanted to make a note that the only justification for this choice was, I know it exists...

@bannanc bannanc added the question Needs to be explored further label Jul 12, 2018
@bannanc bannanc added the long term Caitlin did not have time to address label Jul 2, 2019
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bannanc commented Jul 2, 2019

I described this problem a bit in the preprint too. I think the ideal solution would be to make single_graphs for each set of atoms in the cluster and then find a way to overlay those graphs before combining them.

@bannanc bannanc changed the title Matching atoms and storage Matching atoms and storage in cluster_graph Jul 2, 2019
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