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

#include <MolBundle.h>

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

Public Member Functions

 FixedMolSizeMolBundle ()
 
 FixedMolSizeMolBundle (const FixedMolSizeMolBundle &other)
 copy constructor More...
 
 ~FixedMolSizeMolBundle () override
 
size_t addMol (boost::shared_ptr< ROMol > nmol) override
 
- Public Member Functions inherited from RDKit::MolBundle
 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 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
 This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
 
template<typename T >
bool getPropIfPresent (const std::string &key, T &res) const
 
bool hasProp (const std::string &key) const
 This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
 
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::MolBundle
std::vector< boost::shared_ptr< ROMol > > d_mols
 
- Protected Attributes inherited from RDKit::RDProps
Dict d_props
 

Detailed Description

FixedMolSizeMolBundle contains a collection of ROMols with the same number of atoms and bonds.

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

Implementation note: at the moment this isn't taking advantage of the fact that the number of atoms and bonds remains constant. This may be used in the future to allow this to be more efficient.

Definition at line 87 of file MolBundle.h.

Constructor & Destructor Documentation

◆ FixedMolSizeMolBundle() [1/2]

RDKit::FixedMolSizeMolBundle::FixedMolSizeMolBundle ( )
inline

Definition at line 89 of file MolBundle.h.

◆ FixedMolSizeMolBundle() [2/2]

RDKit::FixedMolSizeMolBundle::FixedMolSizeMolBundle ( const FixedMolSizeMolBundle other)
inline

copy constructor

Definition at line 92 of file MolBundle.h.

◆ ~FixedMolSizeMolBundle()

RDKit::FixedMolSizeMolBundle::~FixedMolSizeMolBundle ( )
inlineoverride

Definition at line 95 of file MolBundle.h.

Member Function Documentation

◆ addMol()

size_t RDKit::FixedMolSizeMolBundle::addMol ( boost::shared_ptr< ROMol nmol)
inlineoverridevirtual

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.

Reimplemented from RDKit::MolBundle.

Definition at line 100 of file MolBundle.h.

References RDKit::MolBundle::d_mols, and PRECONDITION.


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