Get the 3D coordinates of the atom. In case, coordinates are unavailable (e.g., molecule was read in from a SMILES file) or have not been generated yet, ‘NA'’s are returned for the X, Y and Z coordinates.
Get the 3D coordinates of the atom.
In case, coordinates are unavailable (e.g., molecule was read in from a SMILES file) or have not been generated yet, ‘NA'’s are returned for the X, Y and Z coordinates.
get.point3d(atom)
atom |
The atom to query |
A 3-element numeric vector representing the X, Y and Z coordinates.
Rajarshi Guha (rajarshi.guha@gmail.com)
## Not run:
atoms <- get.atoms(mol)
coords <- do.call('rbind', lapply(apply, get.point3d))
## End(Not run)Please choose more modern alternatives, such as Google Chrome or Mozilla Firefox.