AtomHydrophobicityCalculator.
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#include <AtomHydrophobicityCalculator.hpp>
◆ AtomHydrophobicityCalculator() [1/3]
CDPL::MolProp::AtomHydrophobicityCalculator::AtomHydrophobicityCalculator |
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Constructs the AtomHydrophobicityCalculator
instance.
◆ AtomHydrophobicityCalculator() [2/3]
Constructs a copy of the AtomHydrophobicityCalculator
instance calculator.
- Parameters
-
calculator | The AtomHydrophobicityCalculator to copy. |
◆ AtomHydrophobicityCalculator() [3/3]
Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph.
- Parameters
-
molgraph | The molecular graph for which to perceive the atom hydrophobicities. |
hyd_table | The output vector where to store the atom hydrophobicities. |
◆ ~AtomHydrophobicityCalculator()
CDPL::MolProp::AtomHydrophobicityCalculator::~AtomHydrophobicityCalculator |
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◆ calculate()
Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph.
- Parameters
-
molgraph | The molecular graph for which to perceive the atom hydrophobicities. |
hyd_table | The output vector where to store the atom hydrophobicities. |
◆ operator=()
Copies the AtomHydrophobicityCalculator
instance calculator.
- Parameters
-
calculator | The AtomHydrophobicityCalculator to copy. |
- Returns
- A reference to itself.
The documentation for this class was generated from the following file: