Molecule {rcdk} | R Documentation |
Various functions to perform operations on molecules.
get.exact.mass
returns the exact mass of a molecule
convert.implicit.explicit
converts implicit hydrogens
to explicit hydrogens. This function does not return any value
but rather modifies the molecule object passed to it
get.exact.mass(molecule) convert.implicit.to.explicit(molecule)
molecule |
A jObjRef representing an IAtomContainer or IMolecule object |
exact.mass
returns a numeric
convert.implicit.to.explicit
has no return value
Rajarshi Guha (rguha@indiana.edu)