Molecule {rcdk}R Documentation

Operations on molecules

Description

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

Usage

get.exact.mass(molecule)
convert.implicit.to.explicit(molecule)

Arguments

molecule A jObjRef representing an IAtomContainer or IMolecule object

Value

exact.mass returns a numeric
convert.implicit.to.explicit has no return value

Author(s)

Rajarshi Guha (rguha@indiana.edu)

See Also

get.atoms


[Package rcdk version 2.9.2 Index]