get.point3d {rcdk}

get.point3d

Description

Get the 3D coordinates of the atom.

Usage

get.point3d(atom)

Arguments

atom

The atom to query

Details

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.

Value

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

Author(s)

Rajarshi Guha ([e-mail])

See Also

get.point2d

Examples

## Not run: 
atoms <- get.atoms(mol)
coords <- do.call('rbind', lapply(apply, get.point3d))

## End(Not run)