openbabel-discuss  

[Open Babel] Somebody interested in a VF2 based structure matcher for OB?

ernst-georg . schmid
Fri, 11 Dec 2009 02:49:44 -0800

I have written an experimental substructure and exact matcher based on the 
VF2 algorithm and the libvf library (igraph seems posssible too but 
requires a rewrite).

It currently is substantially (3x - 10x) slower than 
SmartsPattern.Match(), but can do exact matching on the graph level and 
allows more control over what is 'exact' than comparing canonical SMILES 
or InChI strings.

If somebody is interested, I'll put it somewhere on the web for review.

regards,

Ernst-Georg

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