And now a more philosophical point about this. On Thu, May 26, 2011 at 4:02 PM, Andrew Dalke <da...@dalkescientific.com> wrote: > RDKit implements the MACCS keys as a set of SMARTS patterns, > plus a few bits coded by hand. > > I don't know how much people know the impact of this on the other > free software projects. OpenBabel and CDK both use copies of the > RDKit definitions for their own MACCS keys. While I've seen > earlier internal definitions, they were held rather closely, so > it's very nice to have a public definition. > > I'm reviewing the definitions as part of my chemfp project, > which is one of the advantages to having an open definition.
It seems like it would make a lot more sense for all of us if we had a truly open definition. We'll never get that with MACCS keys because there's no true public definition of the so-called "public" keys (at least not that I know of). The idea of the MACCS keys is simple: a limited set of structural keys that can be used to speed up substructure searches and which have since been (ab)used for chemical similarity. It seems like it would be a lot more helpful to the community if we had a set of keys like this that is based on a truly open definition. Given that we have the MACCS and Pubchem (ftp://ftp.ncbi.nlm.nih.gov/pubchem/specifications/pubchem_fingerprints.txt) keys as templates, that there are ample publications in this space (including from MDL: http://pubs.acs.org/doi/abs/10.1021/ci010132r), and that Andrew has kind of already started working on this (info in this thread: http://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg00402.html), it seems like it shouldn't be all that much work. What do you think Andrew? Want to work together on this? -greg ------------------------------------------------------------------------------ vRanger cuts backup time in half-while increasing security. With the market-leading solution for virtual backup and recovery, you get blazing-fast, flexible, and affordable data protection. Download your free trial now. http://p.sf.net/sfu/quest-d2dcopy1 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
