Compute cube based sterimol parameters — steRimol.cube.df • moleculaR

The function expects to be executed in a working directory with cube files. It is recommended

Usage

steRimol.cube.df(
  coor.atoms,
  only.sub = T,
  drop = NULL,
  plot = F,
  degrees = 90,
  isovalue = 0.003
)

coor.atoms: primary axis, a two atom character
only.sub: if TRUE (default) will account only for atoms directly bonded
drop: numeric value of an atom, from which onward atoms will be dropped from calculation
plot: if TRUE (default) will generate a 3D plot of molecule, with the density surface and sterimol arrows.
degrees: define the rotational scan, defaults to 90 (same as 360)
isovalue: what minimal density isovalue should be considered, defaults to 0.003

sterimol values for a single molecule