graph-matching
SMSD — exact substructure & MCS search for chemical graphs.
DRESS: A Continuous Framework for Structural Graph Refinement
A Python/Cython package for graph edit distances and graph matching
TorchGW — Fast Sampled Gromov-Wasserstein optimal transport in pure PyTorch. GPU-accelerated with Triton fused Sinkhorn kernels. 3-175x faster than POT.
