Atoms {rcdk} | R Documentation |
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
get.symbol(atom) get.point3d(atom) get.point2d(atom) get.atomic.number(atom)
atom |
A jObjRef representing an IAtom object |
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.
Rajarshi Guha (rguha@indiana.edu)