BurdenMatrixGenerator.
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#include <BurdenMatrixGenerator.hpp>
◆ AtomWeightFunction
Type of the generic functor class used to store user-defined atom weight functions.
The provided atom weight function (or function object) is required to take the atom (as a const
reference to Chem::Atom) as argument and return the weight of the atom as a floating-point value of type double
(see [FUNWRP]).
◆ BurdenMatrixGenerator() [1/2]
CDPL::Descr::BurdenMatrixGenerator::BurdenMatrixGenerator |
( |
| ) |
|
Constructs the BurdenMatrixGenerator
instance.
◆ BurdenMatrixGenerator() [2/2]
Constructs the BCUTDescriptorGenerator
instance and generates the Burden matrix of the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to generate the Burden matrix. |
mtx | The generated Burden matrix of the specified molecular graph. |
◆ setAtomWeightFunction()
void CDPL::Descr::BurdenMatrixGenerator::setAtomWeightFunction |
( |
const AtomWeightFunction & |
func | ) |
|
Allows to specify a custom atom weight function for the diagonal elements of the Burden matrix.
- Parameters
-
- Note
- By default, the diagonal elements of the Burden matrix are atom types (see namespace Chem::AtomType).
◆ generate()
Generates the Burden matrix of the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to generate the Burden matrix. |
mtx | The generated Burden matrix of the specified molecular graph. |
The documentation for this class was generated from the following file: