BCUTDescriptorCalculator.
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#include <BCUTDescriptorCalculator.hpp>
◆ AtomWeightFunction
Type of the generic functor class used to store user-defined atom weight functions for the initialization of the underlying Burden matrix [BURMA].
An 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
.
◆ BCUTDescriptorCalculator() [1/2]
CDPL::Descr::BCUTDescriptorCalculator::BCUTDescriptorCalculator |
( |
| ) |
|
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inline |
Constructs the BCUTDescriptorCalculator
instance.
◆ BCUTDescriptorCalculator() [2/2]
Constructs the BCUTDescriptorCalculator
instance and calculates the BCUT descriptor of the molecular graph molgraph.
The calculated descriptor can be retrieved by a call to getResult().
- Parameters
-
molgraph | The molecular graph for which to calculate the BCUT descriptor. |
descr | The calculated BCUT descriptor. |
◆ setAtomWeightFunction()
void CDPL::Descr::BCUTDescriptorCalculator::setAtomWeightFunction |
( |
const AtomWeightFunction & |
func | ) |
|
◆ calculate()
Calculates the BCUT descriptor of the molecular graph molgraph.
The calculated BCUT descriptor is a vector that contains the calculated eigenvalues of the underlying Burden matrix [BURMA]. The elements of the vector are sorted in ascending order. Note that explicit hydrogen atoms are included in the calculation of the BCUT descriptor. In order to calculate the descriptor for a hydrogen depleted molecular graph, any hydrogen atoms have to be removed from the molecular graph before the calculation is performed.
- Parameters
-
molgraph | The molecular graph for which to calculate the BCUT descriptor. |
descr | The calculated BCUT descriptor. |
The documentation for this class was generated from the following file: