Hi,
Thanks a lot. I was trying to run pre-complied GUI version of the descriptor
calculator (CDKDescUI.jar) from
http://cheminfo.informatics.indiana.edu/~rguha/code/java/cdkdesc.html.
I have used command 'java -Xms128m -Xmx256m -jar CDKDescUI.jar' to run the
GUI. It is giving me error:
--------------------------------
Exception in thread "main" java.lang.NoSuchMethodError:
org.openscience.cdk.qsar
.DescriptorEngine.getDictionaryTitle(Lorg/openscience/cdk/qsar/DescriptorSpecifi
cation;)Ljava/lang/String;
at net.guha.apps.cdkdesc.ui.DescriptorTreeLeaf
.<init>(DescriptorTreeLeaf
.java:27)
at net.guha.apps.cdkdesc.ui.DescriptorTree.<init>(
DescriptorTree.java:62
)
at net.guha.apps.cdkdesc.CDKdesc.<init>(CDKdesc.java:116)
at net.guha.apps.cdkdesc.CDKdesc.main(CDKdesc.java:270)
------------------------------------------------------------
Thanks
om
On 3/22/07, Rajarshi Guha <[EMAIL PROTECTED]> wrote:
On Thu, 2007-03-22 at 20:30 +0530, Om wrote:
> Hi,
>
> I have no idea how to go about this situation:
>
> [1] Read large SDF file with many property data
> [2] Generate 3D co-ordinates of the molecules
> [3] Calculate the descriptors using Descriptor Engine
> [4] Write back the 3D co-ordinates, old property data along with the
> descriptors in new SDF.
I assume that the 3D coords were being written out?
For adding descriptor information as tags, you have to put them in a
HashMap and supply that map to the MDLWriter.
See DescriptorSwingWorker.evalToSDF() in the CDKDescUI sources
(http://cheminfo.informatics.indiana.edu/~rguha/code/java/cdkdesc.html)
-------------------------------------------------------------------
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE
-------------------------------------------------------------------
I put up my thumb... and it blotted out the planet Earth.
-- Neil Armstrong
--
Om Prakash
Research Student,
Bioinformatics Center
University of Pune
Pune-411007
India
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