XLogPCalculator.
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#include <XLogPCalculator.hpp>
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static constexpr std::size_t | FEATURE_VECTOR_SIZE = 101 |
| Specifies the number of different structural features used by the \( \log P \) model. More...
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◆ XLogPCalculator() [1/2]
CDPL::MolProp::XLogPCalculator::XLogPCalculator |
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Constructs the XLogPCalculator
instance.
◆ XLogPCalculator() [2/2]
Constructs the LogSCalculator
instance and calculates the \( \log P \) of the molecular graph molgraph.
The calculated \( \log P \) can be retrieved by a call to getResult().
- Parameters
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molgraph | The molecular graph for which to calculate the \( \log P \). |
◆ calculate()
Calculates the \( \log P \) of the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to calculate the \( \log P \). |
- Returns
- The calculated \( \log P \) of the molecular graph molgraph.
◆ getResult()
double CDPL::MolProp::XLogPCalculator::getResult |
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const |
Returns the result of the last \( \log P \) calculation.
- Returns
- The result of the last \( \log P \) calculation, or zero if a calculation has not yet been performed.
◆ getFeatureVector()
const Math::DVector& CDPL::MolProp::XLogPCalculator::getFeatureVector |
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const |
Returns the feature count vector of the last \( \log P \) calculation.
The occurrence count of a particular structural feature (atom type or correction factor feature) can be retrieved from the returned vector via its feature index. For atom type related features, the feature index correspond to the numerical identifier of the atom type in the original publication [XLOGP] minus 1. The feature indices of the various correction factors start at index 90 and are ordered according to their definition in the paper.
- Returns
- The feature count vector of the last \( \log P \) calculation.
- Note
- The returned feature vector is of size XLogPCalculator::FEATURE_VECTOR_SIZE.
◆ getAtomContributions()
const Math::DVector& CDPL::MolProp::XLogPCalculator::getAtomContributions |
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const |
Returns the contribution of each atom the total obtained by the last \( \log P \) calculation.
- Returns
- The contribution of each atom the total \( \log P \).
- Note
- The sum of the atom contributions does not necessarily equal the calculated molecule \( \log P \) and might be lower!
- See also
- XLogPCalculator::calculate()
◆ FEATURE_VECTOR_SIZE
constexpr std::size_t CDPL::MolProp::XLogPCalculator::FEATURE_VECTOR_SIZE = 101 |
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staticconstexpr |
Specifies the number of different structural features used by the \( \log P \) model.
The documentation for this class was generated from the following file: