Re: [Cdk-user] Get associated information from SDF file with CDK

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

Dear Zheng,

On Fri, Jul 18, 2014 at 11:20 PM, Zheng Shi <zs...@ua...> wrote:
> When I want to get information from a SDF file with CDK, my question is how
> can I get the additional information in sdf file after the END line. The
> data looks like below, I can get all the information about the molecules
> with CDK, but I don't know how to program to extract the additional
> information,like the ID, I hope someone could help. Thanks.

All those SD file properties are stored as properties on the
IAtomContainer and can be accessed with e.g. getProperty("ID").

A full example is available from the Chemical Toolkit Rosetta:
http://ctr.wikia.com/wiki/Working_with_SD_tag_data

Greetings,

Egon

-- 
E.L. Willighagen
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
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