Structure files are the input files for Dragon and cannot be generated in Dragon. They can be selected and loaded by the 'Load molecules' window. This window can be accessed by clicking 'Load molecules' in the 'File' menu or the 'Molecules' shortcut in the tool bar.
The 'Load molecules' window contains three areas:
To select the structure files for calculation, click the 'Add' button. A dialog window will open, which allows selecting the structure file type and storage folder of the files of interest. To load the input files, simply select them after having chosen their corresponding folder.
The user is allowed to select structure files stored in different folders and also files of different type (e.g., *.hin and *.sdf). To this end, simply click the 'Add' button as many times as the number of files to be loaded.
All the loaded files are listed in the upper area in the order of loading. Information displayed regards: filename with origin folder, number of molecules stored in each file, and the file type. Pay attention: a different alphabetical order can be obtained by clicking the Filename column headings.
Once a structure file has been loaded, all the molecules contained in it will be displayed in the bottom left area of the window in the same order they are in the structure file. If more than one file has been selected, then all the molecules contained in subsequent loaded files will be displayed at the end of the list. The molecule order can be changed by the user by changing the order of the loaded structure files.
Note that the molecules will be processed by Dragon according to the order of their appearance in the list of the bottom left area of the 'Load molecules' window. Accordingly, the molecules with related descriptors will appear in the output file in the same order. It is very important to remember this note in preparing the file of the external variables to be merged to the calculated molecular descriptors to avoid a mismatch between molecules and values of the external variables. For further information on the molecule identifier, see the corresponding help section.
If one structure file is undesired, simply highlight it in the upper list and click the 'Remove' button.
To display single molecules in the structure viewer, scroll down the bottom list of molecules.
Dragon can process most of the common organic and inorganic molecules. However, some molecules can be rejected and this may depend either on a formally incorrect structure definition in the input file or on some restrictions fixed in Dragon.For this topic, see the corresponding help section.