MoleculeAutoCorr2DDescriptorCalculator.
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#include <MoleculeAutoCorr2DDescriptorCalculator.hpp>
◆ AtomPairWeightFunction
◆ Mode
Enumerator |
---|
SEMI_SPLIT | |
FULL_SPLIT | |
◆ MoleculeAutoCorr2DDescriptorCalculator() [1/2]
CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::MoleculeAutoCorr2DDescriptorCalculator |
( |
| ) |
|
Constructs the MoleculeAutoCorr2DDescriptorCalculator
instance.
◆ MoleculeAutoCorr2DDescriptorCalculator() [2/2]
◆ setMaxDistance()
void CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::setMaxDistance |
( |
std::size_t |
max_dist | ) |
|
Allows to specify that maximum bond path length to consider.
- Parameters
-
max_dist | The maximum considered bond path length. |
- Note
- The default value is 15.
◆ getMaxDistance()
std::size_t CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::getMaxDistance |
( |
| ) |
const |
Returns the maximum considered bond path length.
- Returns
- The maximum considered bond path length.
◆ setAtomPairWeightFunction()
void CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::setAtomPairWeightFunction |
( |
const AtomPairWeightFunction & |
func | ) |
|
Allows to specify a custom atom pair weight function.
- Parameters
-
func | A AtomPairWeightFunction instance that wraps the target function. |
◆ setMode()
void CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::setMode |
( |
Mode |
mode | ) |
|
◆ getMode()
Mode CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::getMode |
( |
| ) |
const |
◆ calculate()
The documentation for this class was generated from the following file: