TPSACalculator.
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#include <TPSACalculator.hpp>
◆ TPSACalculator() [1/2]
CDPL::MolProp::TPSACalculator::TPSACalculator |
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| ) |
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Constructs the TPSACalculator
instance.
◆ TPSACalculator() [2/2]
Constructs the TPSACalculator
instance and calculates the TPSA of the molecular graph molgraph.
The calculated TPSA can be retrieved by a call to getResult().
- Parameters
-
molgraph | The molecular graph for which to calculate the TPSA. |
◆ calculate()
Calculates the TPSA of the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to calculate the TPSA. |
- Returns
- The calculated TPSA of the molecular graph molgraph.
◆ getResult()
double CDPL::MolProp::TPSACalculator::getResult |
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| ) |
const |
Returns the result of the last TPSA calculation.
- Returns
- The result of the last TPSA calculation, or zero if a calculation has not yet been performed.
The documentation for this class was generated from the following file: