Atoms {rcdk}R Documentation

Operations on atoms

Description

get.symbol returns the chemical symbol for an atom.

get.point3d returns the 3D coordinates of the atom

get.point2d returns the 2D coordinates of the atom

get.atomic.number returns the atomic number of the atom

Usage

get.symbol(atom)
get.point3d(atom)
get.point2d(atom)
get.atomic.number(atom)

Arguments

atom A jObjRef representing an IAtom object

Value

In the case of get.point3d the return value is a 3-element vector containing the X, Y and Z coordinates of the atom. If the atom does not have 3D coordinates, it returns a vector of the form c(NA,NA,NA). Similarly for get.point2d, in which case the return vector is of length 2.

Author(s)

Rajarshi Guha (rguha@indiana.edu)

See Also

get.atoms


[Package rcdk version 2.9.2 Index]