On Tue, Nov 15, 2011 at 12:02 PM, Martin Guetlein
<[email protected]> wrote:
> On Tue, Nov 15, 2011 at 12:00 PM, Nina Jeliazkova
> <[email protected]> wrote:
> Hmm, that's bit unfortunate, but not too bad, I will hard-code the
> descriptors then.
No need for that.
For the Groovy Cheminformatics book [0] I do this (in Groovy):
output = new File("../moldescriptorlist.tex")
output.text = ""
qsarDescriptors = this.getClass().getClassLoader()
.getResourceAsStream("qsar-descriptors.set").text
List<String> descriptorClasses = new ArrayList<String>()
qsarDescriptors.eachLine { line ->
if (line.contains("descriptors.molecular"))
descriptorClasses.add(line)
}
DescriptorEngine engine =
new DescriptorEngine(descriptorClasses);
List<IDescriptor> instances =
engine.getDescriptorInstances()
instances.sort{ it.specification.implementationTitle }
println "Descriptor count: " + instances.size()
The trick is to process the content of this qsar-descriptors.set file,
which contains a list of all molecular descriptors...
Egon
0.http://chem-bla-ics.blogspot.com/2011/07/groovy-cheminformatics-3rd-edition.html
--
Dr E.L. Willighagen
Postdoctoral Researcher
Institutet för miljömedicin
Karolinska Institutet (http://ki.se/imm)
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
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