Dragon script file
The script file should be produced by using the Script wizard available in the Graphic User Interface version of Dragon. However, the script file is a plain XML file that contains all the information needed for the task, thus the user can manually edit or build from scratch it with any XML or text editor. As the script file could be quite complex, it is strongly suggested always to use the Script wizard.
The full reference to the syntax of script files is here reported. Note that all options are the same that could be set while using Dragon GUI, so please refer to the concerning section of this help manual for more details on each issue.
1. Main root structure:
All reported nodes are mandatory, except the <EXTERNAL> tag.
2. <OPTIONS> tag
This section contains all general options for the calculation of descriptors and for the format of saved output files. The following tags are available:
3. <DESCRIPTORS> tag
This section contains the list of all descriptors selected for calculation. The following tags are available:
4. <MOLFILES> tag
This section contains the list of all input molecule files chosen for calculation. The following tags are available:
5. <OUTPUT> tag
This section contains the specification about how and where the resulting descriptors will be saved. The following tags are available:
6. <EXTERNAL> tag
This section contains information about external variables to be imported from a file. This section is not mandatory, thus if the user does not intend to import any external variables file, the <EXTERNAL> tag can be omitted. The following tags are available: