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refactor: simplify SBU constructor #152

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merged 9 commits into from
Nov 7, 2022
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@kjappelbaum kjappelbaum commented Nov 5, 2022

I'll rewrite to always pass molecule and a dummy molecule in which we replace binding and branching indices with dummy atoms.

WIth those dummy atoms, it should also be quite easy to make inputs for MOF construction tools.

… for the construction of the inputs for pormake
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ToDo:

  • add the original species as kwargs to the dummy
  • use the dummy structure for the net construction

@kjappelbaum kjappelbaum merged commit b6c19fb into main Nov 7, 2022
@kjappelbaum kjappelbaum deleted the kjappelbaum/issue151 branch November 7, 2022 18:13
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