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

#include <MolBundle.h>

Inheritance diagram for RDKit::MolBundle:
RDKit::RDProps

Public Member Functions

 MolBundle ()
 
 MolBundle (const MolBundle &other)
 copy constructor More...
 
virtual ~MolBundle ()
 
virtual const std::vector< boost::shared_ptr< ROMol > > & getMols () const
 returns our molecules More...
 
virtual size_t addMol (boost::shared_ptr< ROMol > nmol)
 
virtual size_t size () const
 returns the number of molecules from the bundle More...
 
virtual const boost::shared_ptr< ROMolgetMol (size_t idx) const
 returns a particular molecule in the bundle More...
 
virtual const boost::shared_ptr< ROMoloperator[] (size_t idx) const
 returns a particular molecule from the bundle More...
 
- Public Member Functions inherited from RDKit::RDProps
 RDProps ()
 
 RDProps (const RDProps &rhs)
 
RDPropsoperator= (const RDProps &rhs)
 
void clear ()
 
const DictgetDict () const
 gets the underlying Dictionary More...
 
DictgetDict ()
 
STR_VECT getPropList (bool includePrivate=true, bool includeComputed=true) const
 returns a list with the names of our properties More...
 
template<typename T >
void setProp (const std::string &key, T val, bool computed=false) const
 sets a property value More...
 
template<typename T >
void getProp (const std::string &key, T &res) const
 allows retrieval of a particular property value More...
 
template<typename T >
getProp (const std::string &key) const
 
template<typename T >
bool getPropIfPresent (const std::string &key, T &res) const
 
bool hasProp (const std::string &key) const
 
void clearProp (const std::string &key) const
 clears the value of a property More...
 
void clearComputedProps () const
 clears all of our computed properties More...
 
void updateProps (const RDProps &source, bool preserveExisting=false)
 update the properties from another More...
 

Additional Inherited Members

- Protected Attributes inherited from RDKit::RDProps
Dict dp_props
 

Detailed Description

MolBundle contains (conceptually) a collection of ROMols with the same topology

This is designed to allow handling things like enhanced stereochemistry, but can no doubt be (ab)used in other ways.

Definition at line 39 of file MolBundle.h.

Constructor & Destructor Documentation

RDKit::MolBundle::MolBundle ( )
inline

Definition at line 41 of file MolBundle.h.

RDKit::MolBundle::MolBundle ( const MolBundle other)
inline

copy constructor

Definition at line 44 of file MolBundle.h.

virtual RDKit::MolBundle::~MolBundle ( )
inlinevirtual

Definition at line 47 of file MolBundle.h.

Member Function Documentation

virtual size_t RDKit::MolBundle::addMol ( boost::shared_ptr< ROMol nmol)
inlinevirtual

adds a new molecule and returns the total number of molecules enforces that the new molecule has the same number of atoms and bonds as the molecules that are already there.

Definition at line 57 of file MolBundle.h.

References PRECONDITION.

virtual const boost::shared_ptr<ROMol> RDKit::MolBundle::getMol ( size_t  idx) const
inlinevirtual

returns a particular molecule in the bundle

Definition at line 74 of file MolBundle.h.

Referenced by operator[]().

virtual const std::vector<boost::shared_ptr<ROMol> >& RDKit::MolBundle::getMols ( ) const
inlinevirtual

returns our molecules

Definition at line 50 of file MolBundle.h.

virtual const boost::shared_ptr<ROMol> RDKit::MolBundle::operator[] ( size_t  idx) const
inlinevirtual

returns a particular molecule from the bundle

Definition at line 79 of file MolBundle.h.

References getMol().

virtual size_t RDKit::MolBundle::size ( ) const
inlinevirtual

returns the number of molecules from the bundle

Definition at line 72 of file MolBundle.h.


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