Open justinGilmer opened 2 years ago
Merging #461 (e031e05) into main (882fd32) will decrease coverage by
21.09%
. The diff coverage is31.57%
.:exclamation: Current head e031e05 differs from pull request most recent head dfb9825. Consider uploading reports for the commit dfb9825 to get more accurate results
PR Summary:
Foyer
currently does not understand bond order in itsTopologyGraph
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.
PR Checklist