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

ParameterDescriptionModels
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