Charge descriptors in DRAGON

[bbbneely]

Does anyone know why I am seeing only "n.a." for the the charge descriptors in DRAGON? I see this with my structure files I submit for descriptor calculation and for the examples files that came with DRAGON.

Thanks,
Brian

[Davide Ballabio]

Charge descriptors are electronic descriptors defined in terms of atomic charges and used to describe electronic aspects both of the whole molecule and of particular regions, such as atoms, bonds, molecular fragments. DRAGON can calculate charge descriptors only if atomic charges are provided in the molecular structure file. More details on the input files processed by Dragon can be found on the on-line help files: http://www.talete.mi.it/help/dragon_help/index.html, then select DRAGON user manual -> Introducing Dragon -> Molecule file formats.