Command-line interface

The Dragon command-line interface (CLI for short) allows the execution of Dragon as a background application, using a script file that collects all the needed information (molecule file, chosen descriptors etc). This mode can be very useful when Dragon is used into a calculation pipeline together with other software, or when processing very large datasets. The Dragon CLI recalls the same calculation engine of Dragon graphical user interface, thus all information and limitations about descriptors calculation are the same as reported in other sections of this help.

To guide the user in the creation of the script file, a script wizard is provided with Dragon. In this help section, the following information is provided in order to guide the user both in using the Script wizard to automatically create the script file and in the comprehension of the script file structure if the user wants to build this file manually:

how to run Dragon with the command-line interface;
how to edit the script file with the Script wizard;
script file structure;

 

Important note: old script files can not be converted into new script files supported by Dragon 6.