Topology.identical_molecule_groups
is too slow
#2035
Labels
polymer-performance
Runtime of loading and/or parametrizing (bio)polymers
Describe the bug
Subgraph isormorphism is central to using the toolkit on multi-molecule systems but it is slow, especially for large and complicated systems.
To Reproduce
topology.json.zip
With a topology of fairly modest size and refactoring to use a Rust re-implementation of
networkx
(#2033), this takes about 10 minutes:Using the current
main
branch, it takes at least twice that (24 minutes, still running):Output
Computing environment (please complete the following information):
conda list
Additional context
#1143 #1734 #353 #2008 openforcefield/openff-interchange#1156 etc.
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