rcdk (version 3.5.0)

get.point3d: 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.

Description

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.

Usage

get.point3d(atom)

Arguments

atom

The atom to query

Value

A 3-element numeric vector representing the X, Y and Z coordinates.

See Also

get.point2d

Examples

# NOT RUN {
atoms <- get.atoms(mol)
coords <- do.call('rbind', lapply(apply, get.point3d))
# }