Various functions to perform operations on molecules.
get.exact.mass returns the exact mass of a molecule
get.natural.mass returns the natural exact mass of a molecule
convert.implicit.to.explicit converts implicit hydrogens to
explicit hydrogens. This function does not return any value but rather
modifies the molecule object passed to it
is.neutral returns TRUE if all atoms in the molecule have
a formal charge of 0, otherwise FALSE
get.exact.mass returns a numeric
get.natural.mass returns a numeric
convert.implicit.to.explicit has no return value
is.neutral returns a boolean.
get.exact.mass(mol) get.natural.mass(mol) convert.implicit.to.explicit(mol) is.neutral(mol)
mol A jobjRef representing an IAtomContainer or IMolecule object
Rajarshi Guha (rajarshi.guha@gmail.com)
In some cases, a molecule may not have any hydrogens (such as when read in
from an MDL MOLfile that did not have hydrogens). In such cases,
convert.implicit.to.explicit will add implicit hydrogens and
then convert them to explicit ones. In addition, for such cases, make sure
that the molecule has been typed beforehand.
get.atoms, set.atom.types