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.
1 2 3 4 5 6 7 8 9 10 11 12 | $ 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)
This is a very interesting option indeed. Maybe you can lift the limitation by implementing the “load descriptor space” option.
Peter, yes that’s what I planned to do (especially, since the GUI can already save and load descriptor selections)