I believe the RDKit uses the vf2 algorithm:
L. P. Cordella, P. Foggia, C. Sansone, and M. Vento.
An improved algorithm for matching large graphs.
In: 3rd IAPR-TC15 Workshop on Graph-based Representations in Pattern
Recognition, pp. 149-159, Cuen, 2001.
If you google search for vf2 substructure
Hello,
I've been benchmarking different softwares for substructure searching of
molecules. From what I can tell, RDKits substructureMatch appears to do the
job. I have been looking around the documentation and this forum for a
description of how it actually works. As I understand it, it does the
c
2 matches
Mail list logo
