Verloop's sterimol values from xyz files

Calculate a set of molecules' sterimol values

Usage

steRimol.xyz.df(coordinates, CPK = F, only_sub = T, drop = NULL)

Arguments

coordinates

primary axis, a two atom character

CPK

logical, if TRUE will use CPK radii based on Verloop's atom type, if FALSE (default) will use Pyykko's covalent radii

only_sub

if TRUE (default) will account only for atoms directly bonded from the primary axis onward

drop

numeric value of an atom, from which onward atoms will be dropped from calculation

Value

sterimol values for a set of molecules