Burden Matrix
Descriptor Category : bcut
c++ entity: member variable
Description
The Burden matrix is a symmetric matrix which is constructed as following:
the diagonal elements are the atomic number of the atoms; the off diagonal
terms representing two bonded atoms i and j are equal to pi* . 10e-1, where
pi* is the conventional bond order: 0.1, 0.2, 0.3 and 0.15 for single,
double, triple and aromatic bonds, respectively. Off diagonal elements that
correspond to terminal bonds are augmented by 0.01, and the rest matrix
elements are set at 0.001.
Prototype
Part of the desc_molecular_properties properties.
Obtained by the property selector:
MolProperty<burden_matrixS,Molecule>
Where defined
morpho/cdl/descriptors/properties/desc_mol_properties.hpp
Namespace
morpho::cdl
Inherits from
Property. No inheritance
Arguments
Example
Related Items
modified burden matrix
References
- 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