LogSCalculator.
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#include <LogSCalculator.hpp>
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static constexpr std::size_t | FEATURE_VECTOR_SIZE = 79 |
| Specifies the number of different features used by the \( \log S \) model. More...
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◆ LogSCalculator() [1/2]
CDPL::MolProp::LogSCalculator::LogSCalculator |
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Constructs the LogSCalculator
instance.
◆ LogSCalculator() [2/2]
Constructs the LogSCalculator
instance and calculates the \( \log S \) of the molecular graph molgraph.
The calculated \( \log S \) can be retrieved by a call to getResult().
- Parameters
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molgraph | The molecular graph for which to calculate the \( \log S \). |
◆ calculate()
Calculates the \( \log S \) of the molecular graph molgraph.
- Parameters
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molgraph | The molecular graph for which to calculate the \( \log S \). |
- Returns
- The calculated \( \log S \) of the molecular graph molgraph.
◆ getResult()
double CDPL::MolProp::LogSCalculator::getResult |
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const |
Returns the result of the last \( \log S \) calculation.
- Returns
- The result of the last \( \log S \) calculation, or zero if a calculation has not yet been performed.
◆ getFeatureVector()
const Math::DVector& CDPL::MolProp::LogSCalculator::getFeatureVector |
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const |
Returns the feature count vector of the last \( \log S \) calculation.
The occurrence count of a particular structural feature can be retrieved from the returned vector via its feature index. The feature index correspond to the numerical identifier of the feature's definition in the original publication [LOGS].
- Returns
- The feature count vector of the last \( \log S \) calculation.
- Note
- The returned feature vector is of size LogSCalculator::FEATURE_VECTOR_SIZE.
◆ FEATURE_VECTOR_SIZE
constexpr std::size_t CDPL::MolProp::LogSCalculator::FEATURE_VECTOR_SIZE = 79 |
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staticconstexpr |
Specifies the number of different features used by the \( \log S \) model.
The documentation for this class was generated from the following file: