Projects in Awesome Lists tagged with substructure
A curated list of projects in awesome lists tagged with substructure .
https://github.com/asad/smsd
SMSD — exact substructure & MCS search for chemical graphs.
bron-kerbosch cdk cheminformatics chemistry graph-matching java maven-central mcs rascal rrsplit smarts smsd stereo-aware substructure substructure-search vf2 vf2pp
Last synced: 12 Apr 2026
https://github.com/zehong-wang/gpm
Beyond Message Passing: Neural Graph Pattern Machine, ICML 2025
artificial-intelligence deep-learning graph graph-convolutional-networks graph-neural-networks machine-learning message-passing neural-network patterns pytorch pytorch-geometric substructure
Last synced: 03 Mar 2026
https://github.com/nbehrnd/datawarrior_saturate_murcko_scaffolds
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
datawarrior murcko openbabel python scaffold similarity substructure
Last synced: 08 Sep 2025
