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.
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2 comments:
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,
Thanks
Hi ssorgatem. The non-optimized implementation which uses mostly SMARTS patterns is part of the chemfp library, available from http://code.google.com/p/chem-fingerprints/ .
I'm still working on a test suite for it.
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