Dragon generates one or more output files containing the values of the calculated molecular descriptors that have been selected in the window 'Export results', eventually with the selected external variables. The output file is a tabbed ASCII file. The field separator is always TAB. Any file extension is allowed (Dragon default: .txt).

 

In the window 'General settings' it is possible to choose the options for saving the molecular descriptors.

 

Missing values can be represented by any alphanumeric code defined by the user in the corresponding text box in the tab ‘General’ of the window ‘General settings’.

 

If a molecule has been rejected during descriptor calculation or for corrupted input file, then its descriptor values will be missing in the output file. A rejected molecule will be stored in the output file unless the user decides to skip it by enabling the option 'Exclude rejected and not loaded molecules' in the tab 'Options' of the window 'Export descriptors'.

 

If external variables have been loaded, these can be stored in the output file as additional columns.

 

The output file is organised as follows:

the first record includes the variable labels;
the following records contain the values of the saved variables and define the Dragon data matrix, where the first two columns are fixed and represent the molecule identification fields, one containing the sequential number of molecules (No.) and the other the molecule identifier (Name).

This is an example of standard output file:

 

No.

NAME

SpMax1_Bh(m)

SpMax2_Bh(m)

SpMax3_Bh(m)

SpMax4_Bh(m)

1

C:\Dragon\Data\M01.HIN

2.79

0.083

0.083

0.083

2

C:\Dragon\Data\M02.HIN

3.178

1.946

0.083

0.083

3

C:\Dragon\Data\M03.HIN

3.357

2.499

1.566

0.083

4

C:\Dragon\Data\M04.HIN

3.456

2.83

2.032

1.403

5

C:\Dragon\Data\M05.HIN

3.516

3.04

2.39

1.749

6

C:\Dragon\Data\M06.HIN

3.557

3.181

2.651

2.068

7

C:\Dragon\Data\M07.HIN

3.487

2.499

2.499

1.169

8

C:\Dragon\Data\M08.HIN

3.592

2.499

2.499

2.499

9

C:\Dragon\Data\M09.HIN

3.587

3.125

2.499

2.367

10

C:\Dragon\Data\M10.HIN

3.485

2.735

1.98

0.882

 

If the 'Save only data matrix' option is enabled in the export options, only numerical results, that is, the numerical values of the molecular descriptors without molecule and descriptor labels, will be saved. The molecule identifiers and the descriptor labels can be saved on separate files by checking the options 'Save labels on separate files'. This is an example of molecular descriptors saved as data matrix:

 

2.79

0.083

0.083

0.083

3.178

1.946

0.083

0.083

3.357

2.499

1.566

0.083

3.456

2.83

2.032

1.403

3.516

3.04

2.39

1.749

3.557

3.181

2.651

2.068

3.487

2.499

2.499

1.169

3.592

2.499

2.499

2.499

3.587

3.125

2.499

2.367

3.485

2.735

1.98

0.882