Weighting scheme file

By clicking the upper right button icon_save_list in the window 'Weighting schemes' of the 'View' menu, a text file (.txt) can be generated with any name and storage location. This file will contain the complete list of the following atomic physico-chemical properties for all the atoms:

atomic number (Z),
mass (m),
van der Waals volume (v),
Sanderson electronegativity (e),
polarizability (p),
ionization potential (i).

 

Values of these atomic physico-chemical properties are used as the weighting schemes to calculate several Dragon descriptors. Data are reported with a number of significant figures that accounts for experimental precision. They can exported as they are or in the form carbon-scaled.