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Include bond order in TopologyGraph #461

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Commits on Sep 17, 2021

  1. Include bond order in TopologyGraph

    `Foyer` currently does not understand bond order in its `TopologyGraph`
    representation and in its SMARTS grammar aside from number of connected
    neighbors [C;X4], for example.
    
    This PR adds bond order as an attribute when adding bonds in the
    `TopologyGraph`, accepted options currently are:
    
    "1"  : single bonds
    "2"  : double bonds
    "3"  : triple bonds
    "ar" : aromatic bonds
    "am" : amide bonds
    "un": unknown,
    "du": dummy
    "nc": not connected
    
    The last 3 bond types ("un", "du", and "nc") are subject to change and
    may not be here in the final iteration of this PR.
    
    Support has been added when converting parmed structures, openff
    topologies, as well as GMSO topologies.
    justinGilmer committed Sep 17, 2021
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Commits on Oct 27, 2021

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Commits on Oct 23, 2023

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