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2016-3 Schrodinger Python API
Package schrodinger :: Package infra :: Module phase :: Class PhpQSAR
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Class PhpQSAR

object --+
         |
        PhpQSAR

Proxy of C++ PhpQSAR class

Instance Methods [hide private]
 
__repr__(self)
repr(x)
 
__init__(self, *args)
__init__(PhpQSAR self) -> PhpQSAR __init__(PhpQSAR self, PhpQSAR rhs) -> PhpQSAR
 
__swig_destroy__(...)
delete_PhpQSAR(PhpQSAR self)
 
clear(...)
PhpQSAR_clear(PhpQSAR self)
 
clearDataSet(...)
PhpQSAR_clearDataSet(PhpQSAR self)
 
clearModel(...)
PhpQSAR_clearModel(PhpQSAR self)
 
computeRCorr(...)
PhpQSAR_computeRCorr(PhpQSAR self, SwigDoubleVector x, SwigDoubleVector y) -> double
 
computeStats(...)
PhpQSAR_computeStats(PhpQSAR self, SwigDoubleVector yobs, SwigDoubleVector ypred, double & varObs, double & varPred, ...
 
createModel(...)
createModel(std::vector< PhpMolModel,std::allocator< PhpMolModel > > const & molecules, SwigDoubleVector activities, ...
 
crossValidateModel(...)
crossValidateModel(size_t n, size_t randSeed, SwigVectorDoubleVector yhatLNO, SwigDoubleVector rsqrYobs, ...
 
duplexDataSet(...)
duplexDataSet(size_t numTotal, size_t numTrain, size_t & randomSeed, SwigSizetVector trainList, ...
 
exportModel(...)
PhpQSAR_exportModel(PhpQSAR self, std::string const & modelFile) -> int
 
exportModelToStream(...)
PhpQSAR_exportModelToStream(PhpQSAR self, std::ostream & modelStream)
 
getActivities(...)
PhpQSAR_getActivities(PhpQSAR self) -> SwigDoubleVector
 
getAtomClasses(...)
PhpQSAR_getAtomClasses(PhpQSAR self) -> SwigStringVector
 
getAtomClassDescription(...)
PhpQSAR_getAtomClassDescription(PhpQSAR self, std::string const & atomClass) -> std::string
 
getClassFraction(...)
PhpQSAR_getClassFraction(PhpQSAR self, std::string const & atomClass, size_t numFactors) -> double
 
getModel(...)
PhpQSAR_getModel(PhpQSAR self) -> PhpQSARModel
 
getModelType(...)
PhpQSAR_getModelType(PhpQSAR self) -> std::string
 
getMoleculeType(...)
PhpQSAR_getMoleculeType(PhpQSAR self) -> std::string
 
getMolecules(...)
PhpQSAR_getMolecules(PhpQSAR self) -> std::vector< PhpMolModel,std::allocator< PhpMolModel > >
 
getOnBits(...)
PhpQSAR_getOnBits(PhpQSAR self, SwigSizetVector bits) -> SwigSizetVector
 
getRegF(...)
PhpQSAR_getRegF(PhpQSAR self, size_t numFactors) -> double
 
getRegP(...)
PhpQSAR_getRegP(PhpQSAR self, size_t numFactors) -> double
 
getRegRsqr(...)
PhpQSAR_getRegRsqr(PhpQSAR self, size_t numFactors) -> double
 
getRegRsqrCv(...)
PhpQSAR_getRegRsqrCv(PhpQSAR self, size_t numFactors) -> double
 
getRegRsqrScramble(...)
PhpQSAR_getRegRsqrScramble(PhpQSAR self, size_t numFactors) -> double
 
getRegSD(...)
PhpQSAR_getRegSD(PhpQSAR self, size_t numFactors) -> double
 
getRegStability(...)
PhpQSAR_getRegStability(PhpQSAR self, size_t numFactors) -> double
 
getTestRCorr(...)
PhpQSAR_getTestRCorr(PhpQSAR self, size_t numFactors) -> double
 
getTitles(...)
PhpQSAR_getTitles(PhpQSAR self) -> SwigStringVector
 
getTvalue(...)
PhpQSAR_getTvalue(PhpQSAR self, double p, size_t ndf) -> double
 
getVectSubset(...)
PhpQSAR_getVectSubset(PhpQSAR self, SwigDoubleVector v, SwigSizetVector subset) -> SwigDoubleVector
 
getVolAtomClasses(...)
PhpQSAR_getVolAtomClasses(PhpQSAR self) -> SwigStringVector
std::vector< PhpVolCoords,std::allocator< PhpVolCoords > >
getVolCoords()
getVolCoords(std::string const & atomClass) -> std::vector< PhpVolCoords,std::allocator< PhpVolCoords > > PhpQSAR_getVolCoords(PhpQSAR self, SwigStringVector atomClasses) -> std::vector< PhpVolCoords,std::allocator< PhpVolCoords > >
 
getVolOccBits(...)
getVolOccBits(PhpMolModel const & molModel) -> SwigSizetVector getVolOccBits(size_t imol) -> SwigSizetVector getVolOccBits(PhpMolModel const & molModel, std::string const & atomClass) -> SwigSizetVector getVolOccBits(size_t imol, std::string const & atomClass) -> SwigSizetVector getVolOccBits(PhpMolModel const & molModel, SwigStringVector atomClasses) -> SwigSizetVector PhpQSAR_getVolOccBits(PhpQSAR self, size_t imol, SwigStringVector atomClasses) -> SwigSizetVector
 
getVolRegCoeffs(...)
getVolRegCoeffs(size_t numFactors, bool combineAtomClasses=False) -> SwigDoubleVector getVolRegCoeffs(size_t numFactors, std::string const & atomClass) -> SwigDoubleVector PhpQSAR_getVolRegCoeffs(PhpQSAR self, size_t numFactors, SwigStringVector atomClasses, bool combineAtomClasses=False) -> SwigDoubleVector
 
importActivities(...)
importActivities(char const * actFile) -> int PhpQSAR_importActivities(PhpQSAR self, SwigDoubleVector activities)
 
importModel(...)
importModel(std::string const & modelFile) -> int PhpQSAR_importModel(PhpQSAR self, std::istream & modelStream) -> int
 
importMolecules(...)
importMolecules(char const * maeFile) -> int PhpQSAR_importMolecules(PhpQSAR self, SwigIntVector ctHandles)
 
importMoleculesAndActivities(...)
PhpQSAR_importMoleculesAndActivities(PhpQSAR self, char const * maeFile, char const * activityProperty, double missingActivity=0.0) -> int
 
importPharm(...)
importPharm(char const * pharmFile, char const * featureRadiusFile=None) -> int PhpQSAR_importPharm(PhpQSAR self, std::vector< std::vector< PhpSite,std::allocator< PhpSite > >,std::allocator< std::vector< PhpSite,std::allocator< PhpSite > > > > const & pharmVect) -> int
 
numActivities(...)
PhpQSAR_numActivities(PhpQSAR self) -> size_t
 
numMolecules(...)
PhpQSAR_numMolecules(PhpQSAR self) -> size_t
 
numPLSFactors(...)
PhpQSAR_numPLSFactors(PhpQSAR self) -> size_t
size_t
numVolBits()
numVolBits(std::string const & atomClass) -> size_t PhpQSAR_numVolBits(PhpQSAR self, SwigStringVector atomClasses) -> size_t
 
printDelimitedActivities(...)
PhpQSAR_printDelimitedActivities(PhpQSAR self, std::ostream & outStream, SwigSizetVector observations, SwigStringVector qsarSet, ...
 
printDelimitedBits(...)
PhpQSAR_printDelimitedBits(PhpQSAR self, std::ostream & outStream, SwigSizetVector observations, SwigStringVector qsarSet, ...
 
printModel(...)
PhpQSAR_printModel(PhpQSAR self, std::ostream & outStream, bool printVolumeBits=True)
 
printPred(...)
printPred(std::ostream & outStream, std::vector< PhpMolModel,std::allocator< PhpMolModel > > const & molecules, ...
 
printVolOccBits(...)
printVolOccBits(std::ostream & outStream, std::vector< PhpMolModel,std::allocator< PhpMolModel > > const & molecules, ...
 
setTvalueFilterOff(...)
PhpQSAR_setTvalueFilterOff(PhpQSAR self)
 
setTvalueFilterOn(...)
PhpQSAR_setTvalueFilterOn(PhpQSAR self, double tmin, size_t n, size_t seed)
 
testModel(...)
testModel(std::vector< PhpMolModel,std::allocator< PhpMolModel > > const & molecules, SwigDoubleVector activities, ...

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties [hide private]
  thisown
The membership flag

Inherited from object: __class__

Method Details [hide private]

__repr__(self)
(Representation operator)

 

repr(x)

Overrides: object.__repr__
(inherited documentation)

__init__(self, *args)
(Constructor)

 

__init__(PhpQSAR self) -> PhpQSAR __init__(PhpQSAR self, PhpQSAR rhs) -> PhpQSAR

Overrides: object.__init__

computeStats(...)

  

PhpQSAR_computeStats(PhpQSAR self, SwigDoubleVector yobs, SwigDoubleVector ypred, double & varObs, double & varPred, 
    double & rmsErr, double & qsqr, double & rcorr)

createModel(...)

  

createModel(std::vector< PhpMolModel,std::allocator< PhpMolModel > > const & molecules, SwigDoubleVector activities, 
    SwigSizetVector trainList, double gridSpacing, double dbuff, 
    size_t maxFactors) -> int
PhpQSAR_createModel(PhpQSAR self, SwigSizetVector trainList, double gridSpacing, double dbuff, size_t maxFactors) -> int

crossValidateModel(...)

  

crossValidateModel(size_t n, size_t randSeed, SwigVectorDoubleVector yhatLNO, SwigDoubleVector rsqrYobs, 
    SwigDoubleVector rsqrYhat) -> int
crossValidateModel(size_t n, size_t randSeed, SwigDoubleVector rsqrYobs, SwigDoubleVector rsqrYhat) -> int
PhpQSAR_crossValidateModel(PhpQSAR self, size_t n, size_t randSeed) -> int

duplexDataSet(...)

  

duplexDataSet(size_t numTotal, size_t numTrain, size_t & randomSeed, SwigSizetVector trainList, 
    SwigSizetVector predList)
PhpQSAR_duplexDataSet(PhpQSAR self, size_t numTrain, size_t & randomSeed, SwigDoubleVector activities, 
    SwigSizetVector trainList, SwigSizetVector predList)

printDelimitedActivities(...)

  

PhpQSAR_printDelimitedActivities(PhpQSAR self, std::ostream & outStream, SwigSizetVector observations, SwigStringVector qsarSet, 
    std::string const & delim, bool printHeaders=True)

printDelimitedBits(...)

  

PhpQSAR_printDelimitedBits(PhpQSAR self, std::ostream & outStream, SwigSizetVector observations, SwigStringVector qsarSet, 
    std::string const & delim, bool printHeaders=True)

printPred(...)

  

printPred(std::ostream & outStream, std::vector< PhpMolModel,std::allocator< PhpMolModel > > const & molecules, 
    SwigDoubleVector activities, SwigSizetVector predList, 
    bool trainingSet=False)
PhpQSAR_printPred(PhpQSAR self, std::ostream & outStream, SwigSizetVector predList, bool trainingSet=False)

printVolOccBits(...)

  

printVolOccBits(std::ostream & outStream, std::vector< PhpMolModel,std::allocator< PhpMolModel > > const & molecules, 
    SwigSizetVector molList)
printVolOccBits(std::ostream & outStream, SwigSizetVector molList)
PhpQSAR_printVolOccBits(PhpQSAR self, std::ostream & outStream)

testModel(...)

  

testModel(std::vector< PhpMolModel,std::allocator< PhpMolModel > > const & molecules, SwigDoubleVector activities, 
    SwigSizetVector predList, size_t numFactors, SwigDoubleVector predActivities, 
    double & rmsErr, double & qsqr)
testModel(SwigSizetVector predList, size_t numFactors, SwigDoubleVector predActivities, double & rmsErr, 
    double & qsqr)
testModel(std::vector< PhpMolModel,std::allocator< PhpMolModel > > const & molecules, std::vector< PhpMolVolume,std::allocator< PhpMolVolume > > & molVolumes, 
    SwigDoubleVector activities, 
    SwigSizetVector predList, size_t numFactors, bool restorePatterns, 
    SwigDoubleVector predActivities, double & rmsErr, double & qsqr)
testModel(std::vector< PhpMolModel,std::allocator< PhpMolModel > > const & molecules, SwigDoubleVector activities, 
    SwigSizetVector predList, size_t numFactors1, size_t numFactors2, 
    SwigVectorDoubleVector predActivities, SwigDoubleVector rmsErr, 
    SwigDoubleVector qsqr)
PhpQSAR_testModel(PhpQSAR self, SwigSizetVector predList, size_t numFactors1, size_t numFactors2, SwigVectorDoubleVector predActivities, 
    SwigDoubleVector rmsErr, SwigDoubleVector qsqr)

Property Details [hide private]

thisown

The membership flag

Get Method:
unreachable(x)
Set Method:
unreachable(x, v)

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2016-3 Schrodinger Python API
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