Morphochem

Rohrbaugh radii

CDL descriptor
Descriptor Category : properties
c++ entity: member

Description

Van der Waals radii proposed by Rohrbaugh and Jurs.

Where defined

morpho/atomic_properties/detail/atomic_properties.hpp.

Namespace

morpho::atomic_props

Inherits from

Is part of the morpho/atomic_properties properties.

Arguments

Example 

morpho::atomic_props::atomic_properties<> const *
  hydrogen = morpho::atomic_props::atom<>::get_props( "H" );
std::cout << "Rohrbaugh and Jurs radii for the Hydrogen atom : ";
std::cout << hydrogen.rohrbaugh_radii << '\n';

Related Items

Bondii radii Gavezzotti radii

References

  1. Rohrbaugh, R.H.; Jurs, P.C. "Description of molecular shape applied in studies of Structure/Activity and Structure/Property Relationships". Anal.Chim.Acta. 199. 99-109. 1987.
  2. Todeschini, R.; Consonni, V. "Handbook of Molecular Descriptors". Wiley-VCH, Methods and Principles in Medicinal Chemistry. Volume 11. 2000.

Copyright (c) Vladimir Josef Sykora and Morphochem AG 2003