New features

A new graphical interface has been developed. For further information on the the new Dragon graphical interface click here.

 

Extended utilities for command line interface. The Dragon command line interface allows the execution of Dragon as a background application. Dragon 6.0 has now all the same facilities when running as command line interface as the graphical interface. For instance, it is now possible to apply the pair correlation criterion to exclude redundant descriptors from the output file. Moreover, the novel script wizard that guides the user in creating the script file can be directly launched by the graphical interface.

 

Customized descriptor calculation. In Dragon 6.0, the user is allowed to customize descriptor calculation by means of the novel window 'General settings' that allows to choose the atom weighting schemes before descriptor calculation, whether apply logarithmic transformation to spectral moments and walk and path counts, and set other different options for descriptor calculation saving.

 

Addition of templates. To make recursive calculation faster, a template can be created where information on descriptor selection and general options can be stored.

 

More flexibility in descriptor selection. The novel window for descriptor selection allows also selection of single molecular descriptors included in the different blocks.

 

Creation of projects. Results of any calculation can be saved into a project that can be stored and later reloaded to continue result analysis and export of different selections of molecular descriptors.

 

Novel atom weighting schemes. Atom weighting schemes have been extended and updated to the latest values published in CRC Handbook of Chemistry and Physics by D.R. Lide (editor), CRC press 2009-2010, 90th edition. First ionization potential and Kier-Hall intrinsic states were introduced as novel atom weighting schemes. Precision of existing atom weightings improved and this led to slight differences in all the molecular descriptors based on atom weightings.

 

Viewer of molecular structures. A molecule viewer has been included in the new program in order to display the molecular structures that have been imported for descriptor calculation. This tool can be activated any time the user needs to see the structure of the compound he/she is interested in.

 

Novel molecule import procedure. The novel Dragon graphical interface for molecule import is very flexible allowing also selection of structures that are stored by different file formats and located in different folders. Molecular structures stored in files of different types (e.g., *.hin and *.sdf) can be loaded and contemporarily processed in the same batch. These can be loaded one at a time and, then, sorted by clicking on the Filename column heading. Single undesidered structures can also be removed from the selection list before calculation.

 

Faster algorithms for descriptor calculation. In Dragon 6.0 some new algorithms for descriptor calculation have been implemented in order to make the program faster, more precise and flexible than ever. This inevitably leads to differences in some molecular descriptors.

 

Novel menu for Principal Component Analysis (PCA). Unlike the previous version, Dragon 6.0 no longer supports the option PCs for each block in the window 'Descriptor selection'. Principal Component Analysis can be run by a dedicated menu after molecular descriptors have been calculated. Results of PCA can be then exported in a tabbed text file.

 

Extended capability to process a variety of molecular structures. Restrictions on atom types of molecules are now avoided. Therefore, Dragon is now able to deal with any type of connected structure that also includes uncommon chemical elements. When values of the atomic physico-chemical properties used as the weighting scheme are lacking for one or more atoms of a molecule, then Dragon is now able to process the molecule but only provides the molecular descriptors that do not depend on this weighting scheme.

 

KNIME extensions were introduced in Dragon 6.0.16. Details are given in the KNIME help section.

 

Automatic online check for updates was implemented in Dragon 6.0.16