Re: [Cdk-devel] [Cdk-user] Important: Your vote needed on some API re-naming

[Egon W. <ego...@gm...>]

On Mon, Oct 7, 2013 at 12:02 AM, John May <joh...@gm...> wrote:
> - Loading Diamond etc.. what can you do that is useful with that in the CDK?
> SMILES? InChI? SMARTS query? Fingerprint? Ring Perception? Aromaticity?
> QSAR? I would think are more appropriate 'physicsy' libraries might doing
> useful things.

Well, we are a *Chemistry* Development Kit, not a chemgraph
development kit... I know the focus is there, but that is historic...
we can keep looking at the past, but then we never move forward.

What you can do with that? Calculate descriptors, compare crystal
structures... just read my thesis :)

Egon

PS. bed time, ttl

-- 
Dr E.L. Willighagen
Postdoctoral Researcher
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
Homepage: http://egonw.github.com/
LinkedIn: http://se.linkedin.com/in/egonw
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers
ORCID: 0000-0001-7542-0286