get.point3d: get.point3d

In rcdk: Interface to the 'CDK' Libraries

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)

rcdk documentation built on July 9, 2023, 7:27 p.m.