Hi Adrian, On Fri, Jul 2, 2010 at 11:24 AM, Adrian Schreyer <m...@adrianschreyer.eu> wrote: > That's great news indeed Greg!
Thanks. > I want to migrate from MySQL to PostgreSQL once version 9.0 is > released and the rdkit cartridge will be very useful for my future > work. yeah, I'm looking forward to v9.0. I'm not sure how long it's going to take to get support for that into the cartridge, but it will clearly be a priority once v9.0 is out. > SMARTS support would be great as well. Do you intend on adding > things like MACCS keys and SMIRKS for transformations/reactions in the > future? MACCS keys would be pretty simple once the python code is ported to C++. That shouldn't be too much work; it's certainly worth a feature request (hint hint). SMIRKS is more difficult since the RDKit doesn't currently support true SMIRKS at all (instead it supports the Reaction SMARTS, which is something unique to the RDKit). I have SMIRKS support on the todo list already, but it may be a while before that happens. The general thought of adding reaction support to the cartridge is one we've talked about. It's do-able, but first we'd need to come up with a good idea of what types of searches should be supported and what the results should be. -greg ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
