BAZOO

So much to do, so little time

Trying to squeeze sense out of chemical data

CDKDescUI Updates – DnD & Batch Mode

with 2 comments

I’ve put out an updated version (1.0.1) of the CDK descriptor calculator that now supports drag ‘n drop of the input file – just drag an appropriate file onto the UI and the input file text field should be automatically populated. In addition, all file dialogs let OS X users specify a file name manually.

The current version also supports a, frequently requested, command line batch mode. It’s a little limited compared to the GUI since you can’t specify individual descriptors, only descriptor categories (such as ‘all’, ‘topological’ etc) and the only output format is tab delimited.

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$ java -jar CDKDescUI.jar -h

usage: cdkdescui [OPTIONS] inputfile
                 
 -b    Batch mode
 -h    Help
 -o    Output file
 -t    Descriptor type: all, topological, geometric, constitutional,
       electronic, hybrid
 -v    Verbose output

CDKDescUI v1.0.1 Rajarshi Guha <rajarshi.guha@gmail.com>

By default, output is dumped to output.txt and all descriptors are evaluated. If errors occur for a given molecule and descriptor they are reported at the end (i.e., the program continues)

Written by Rajarshi Guha

April 4th, 2010 at 5:01 pm

Posted in software

Tagged with , ,

2 Responses to 'CDKDescUI Updates – DnD & Batch Mode'

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  1. This is a very interesting option indeed. Maybe you can lift the limitation by implementing the “load descriptor space” option.

    Peter Maas

    16 Jun 10 at 9:00 am

  2. Peter, yes that’s what I planned to do (especially, since the GUI can already save and load descriptor selections)

    Rajarshi Guha

    23 Jun 10 at 4:30 pm

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