get.point3d: Get the 3D coordinates of the atom. In case, coordinates are...

Description Usage Arguments Value Author(s) See Also Examples

View source: R/atoms.R

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

1

Arguments

atom

The atom to query

Value

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

Author(s)

Rajarshi Guha (rajarshi.guha@gmail.com)

See Also

get.point2d

Examples

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

## End(Not run)

rcdk documentation built on March 13, 2020, 1:30 a.m.