Chemical Descriptors Library: add_cdl_implicit_H
|
|
Add implicit H
|
 |
add_cdl_implicit_H
Prototype
template <class Molecule>
void add_cdl_implicit_H(size_t n, typename Molecule::vertex_descriptor v, Molecule& m)
Arguments
| Parameter | Description | Models |
| n |
The number of hydrogens to add to vertex v |
size_t |
| v |
The vertex descriptor of the atom to add the hydrogens |
vertex_descriptor |
| m |
The molecule |
CDL molecule |
Description
CDL can add hydrogens that are implicit in popular molecular formats. Generally,
you will use other function to calculate the number of implicit hydrogens to
add (to fill the valence that an atom is working with). Then you will call this
function to finally add the hydrogens.
The implicit hydrogens added by CDL are DIFFERENT form the normal exlicit
hydrogens. Hence, you can easily differentiate later between the explicit hydrogens,
and the implicit hydrogens added by CDL.
Definition
#include <morpho/cdl/molecule/algorithms/mol_algo.hpp>
Preconditions
Complexity
References
Copyright © Vladimir Josef Sykora & Morphochem AG 2003
Copyright © Vladimir Josef Sykora 2003-2006
