Wednesday, January 19, 2011

Implementing the CACTVS/PubChem substructure keys

Here's the place to leave comments about my rather lengthy article on the problems I ran into while implementing the PubChem/CACTVS substructure keys, with background, pointers to the MACCS definitions, and other chunky nuggets of feature key wisdom.


ssorgatem said...

Hi, I was looking for a way to calculate the CACTVS/PubChem substructure keys of a compound and I found your article.

Did you release your implementation? It would be very helpful,


Andrew Dalke said...

Hi ssorgatem. The non-optimized implementation which uses mostly SMARTS patterns is part of the chemfp library, available from .

I'm still working on a test suite for it.