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A new topology graph type for cavitands #470

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andrewtarzia opened this issue Sep 28, 2022 · 0 comments

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andrewtarzia commented Sep 28, 2022

A type of supramolecular system that stk cannot currently handle by default. E.g. building structures from this paper: https://onlinelibrary.wiley.com/doi/10.1002/anie.202209885?af=R

This is not urgent, just an idea I had. Requires:

New topology graph that takes some core building block, and adds as many arms as the user wants (based on FGs in core)
an Arm vertex with 1 FG, but aligns properly to the core (e.g. point the bulk away from the core)
some way to control the direction of the arms such that the stk output at least represents the expected 3D conformation of the pocket.

andrewtarzia added the enhancement label

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