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Templates built on the fly should have highest symmetry #57

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marco-foscato opened this issue Aug 14, 2021 · 0 comments
Open

Templates built on the fly should have highest symmetry #57

marco-foscato opened this issue Aug 14, 2021 · 0 comments
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enhancement New feature or request

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@marco-foscato
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Say we have a template that is generated on the fly, and our desires is to append it to the library of known building blocks. Say the graph embedded in the template, let's call it Ga, is asymmetric. Such graph might be isomorphic with a symmetric graph. call it Gb. We would probably want to store Gb rather than Ga because from Ga we can build ONLY asymmetric graphs, while Gb allows to build both symmetric and asymmetric graphs.

See FRagmentSpace.addFusedRingsToFragmentLibrary()

@marco-foscato marco-foscato added the enhancement New feature or request label Aug 14, 2021
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