Atoms {rcdk} | R Documentation |
get.symbol
returns the chemical symbol for an atom.
get.point3d
returns the 3D coordinates of the atom
get.atomic.number
returns the atomic number of the atom
get.symbol(atom) get.point3d(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 NULL
Rajarshi Guha (rguha@indiana.edu)