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Graph matching for partial charge application? #387

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rsdefever opened this issue Mar 8, 2021 · 0 comments
Open

Graph matching for partial charge application? #387

rsdefever opened this issue Mar 8, 2021 · 0 comments

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@rsdefever
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Idea
Imagine I had a repository of partial charge data for a variety of molecules. This could be computed with a variety of different methods, RESP, RESP2, etc. The repository contains the molecule (with connectivity) and the charges for each atom. Now let's say I have a parmed.Structure or gmso.Topology with the same molecule (so, same elements, same connectivity, but maybe not the same atom ordering, and, maybe the "atom types" are different as well). Could we use some of the graph matching capabilities in foyer to identify which atoms are which and apply the partial charges? Maybe we don't even need some of the foyer fanciness, just networkx? I'd be curious if anyone has thoughts on this.

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