Do you plan to have a graph related module in the CDK?

On 21 Jan 2014, at 13:13, John May <john.wilkinsonmay@gmail.com> wrote:

Okay, I think that sounds agreeable.

Cheers,
J

On 20 Jan 2014, at 18:24, Rajarshi Guha <guhar@mail.nih.gov> wrote:

ionpot was initially implemented to be used as a descriptor.

I'd guess charges would be a core feature


On Mon, Jan 20, 2014 at 9:35 AM, John May <john.wilkinsonmay@gmail.com> wrote:
What do you feel about charges/ionisation potential (ionpot)?

Are they descriptors? Should they be with the descriptors?

Thanks,
J

On 20 Jan 2014, at 16:50, Egon Willighagen <egon.willighagen@gmail.com> wrote:

> John, Gillieain, others,
>
> On Mon, Jan 20, 2014 at 12:20 PM, gilleain torrance
> <gilleain.torrance@gmail.com> wrote:
>> Regarding the names and assignment of modules to 'supermodules' :
>
> I'm happy with where this discussion is leading too; I don't have
> strong opinions here (for once :)
>
>> * storage - quite like that name actually. Could have a db package in
>> there too! :)
>
> CDK used to have DB code, but that never really picked up... reason
> here is that there are many combinations possible; what format to
> store the chemical graph in, how to use fingerprints, what to have as
> extension/module/foo in the underlying database itself, etc... that
> is, there did not seem to be enough common DB ground and in the end
> the code was pulled...
>
> For the CDK, we have OrChem, AMBIT, and probably more...
>
> Grtz,
>
> Egon
>
> --
> 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
>
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--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
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