Dear Zheng,
On Fri, Jul 18, 2014 at 11:20 PM, Zheng Shi <zs...@ualberta.ca> 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/)
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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