6.5 Molecule information | ![]() |
VEGA can calculate many information about the input molecule: total number of atoms, number of heavy atoms, number of residues, number of contained molecules, number of water molecules, molecular weight, coordinates of geometric center, coordinates of mass center, approximative dimensions, total charge (calculated using the atomic charges), dipole, surface area, surface diameter, volume, volume diameter, ovality, Crippen's logP and lipole, Broto's logP and lipole, Virtual logP, polypeptidic charge, aminoacidic or nucleotidic composition.
Selecting View -> Information
from the main manu, the VEGA shows a dialog box in which it's possible to set the probe
radius for surface calculations and the maximum number of alloved atom for time-expensive
calculations (e.g. volume, surfaces, Virtual logP, etc). To perform all calculations, yo
must click the
button or select the Calculate item from the File menu. The results can
be saved (File -> Save As) or copied to another application (Edit
-> Copy and Edit -> Copy All).