Dear Yannick,
On Wed, Oct 29, 2014 at 10:47 PM, Yannick .Djoumbou
<y.djoum...@gmail.com> wrote:
> I am using IteratingMDLReader to iterate over a SDF file and do some
> operations on the molecules. I would like to get the name for each compound,
> so that I can easily assign the results of the operations. Is there a way to
> get the names?
If you have this name in the header of the MDL molfile block, you can use:
mol.getProperty(CDKConstants.TITLE)
If it is in a property, like <NAME>, then you can use something like:
writer = new SDFWriter(
new FileWriter("ctr/ctr4.sdf")
)
while (iterator.hasNext()) {
mol = iterator.next()
if (mol.getProperty("NAME") == null) {
// do something
}
}
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/
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ORCID: 0000-0001-7542-0286
ImpactStory: https://impactstory.org/EgonWillighagen
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