RDKit
Open-source cheminformatics and machine learning.
RDKit::Descriptors::Properties Class Reference

Holds a collection of properties for computation purposes. More...

#include <Property.h>

Public Member Functions

 Properties ()
 
 Properties (const std::vector< std::string > &propNames)
 
std::vector< std::string > getPropertyNames () const
 
std::vector< double > computeProperties (const RDKit::ROMol &mol, bool annotate=false) const
 
void annotateProperties (RDKit::ROMol &mol) const
 

Static Public Member Functions

static int registerProperty (PropertyFunctor *ptr)
 Register a property function - takes ownership. More...
 
static boost::shared_ptr< PropertyFunctorgetProperty (const std::string &name)
 
static std::vector< std::string > getAvailableProperties ()
 

Static Public Attributes

static std::vector< boost::shared_ptr< PropertyFunctor > > registry
 

Protected Attributes

std::vector< boost::shared_ptr< PropertyFunctor > > m_properties
 

Detailed Description

Holds a collection of properties for computation purposes.

Definition at line 70 of file Property.h.

Constructor & Destructor Documentation

RDKit::Descriptors::Properties::Properties ( )
RDKit::Descriptors::Properties::Properties ( const std::vector< std::string > &  propNames)

Member Function Documentation

void RDKit::Descriptors::Properties::annotateProperties ( RDKit::ROMol mol) const
std::vector<double> RDKit::Descriptors::Properties::computeProperties ( const RDKit::ROMol mol,
bool  annotate = false 
) const
static std::vector<std::string> RDKit::Descriptors::Properties::getAvailableProperties ( )
static
static boost::shared_ptr<PropertyFunctor> RDKit::Descriptors::Properties::getProperty ( const std::string &  name)
static
std::vector<std::string> RDKit::Descriptors::Properties::getPropertyNames ( ) const
static int RDKit::Descriptors::Properties::registerProperty ( PropertyFunctor ptr)
static

Register a property function - takes ownership.

Member Data Documentation

std::vector<boost::shared_ptr<PropertyFunctor> > RDKit::Descriptors::Properties::m_properties
protected

Definition at line 72 of file Property.h.

std::vector<boost::shared_ptr<PropertyFunctor> > RDKit::Descriptors::Properties::registry
static

Definition at line 86 of file Property.h.


The documentation for this class was generated from the following file: