RDCode: RDKit::MolCatalogEntry Class Reference

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# RDKit::MolCatalogEntry Class Reference

This class is used to store ROMol objects in a MolCatalog. More...

`#include <MolCatalogEntry.h>`

Inheritance diagram for RDKit::MolCatalogEntry:

List of all members.

## Public Member Functions
| MolCatalogEntry ()
| MolCatalogEntry (const MolCatalogEntry &other)
| copy constructor
| MolCatalogEntry (const ROMol *omol)
| create an entry to hold the provided ROMol
| MolCatalogEntry (const std::string &pickle)
| construct from a pickle
| ~MolCatalogEntry ()
std::string | getDescription () const
| returns a text description of this entry
void | setDescription (std::string val)
unsigned int | getOrder () const
void | setOrder (unsigned int order)
const ROMol * | getMol () const
void | setMol (const ROMol *molPtr)
| hold the provided ROMol
template<typename T>
void | setProp (const char *key, T &val) const
| set a named property
template<typename T>
void | setProp (const std::string key, T &val) const
template<typename T>
void | getProp (const char *key, T &res) const
| get the value of a named property
template<typename T>
void | getProp (const std::string key, T &res) const
bool | hasProp (const char *key) const
| returns true if such a property exists
bool | hasProp (const std::string key) const
void | clearProp (const char *key) const
| clears a named property
void | clearProp (const std::string key) const
void | toStream (std::ostream &ss) const
| serializes this entry to the stream
std::string | Serialize () const
| returns a serialized (pickled) form of the entry
void | initFromStream (std::istream &ss)
| initialize from a stream containing a pickle
void | initFromString (const std::string &text)
| initialize from a string containing a pickle

## Detailed Description

This class is used to store ROMol objects in a MolCatalog.

Definition at line 17 of file MolCatalogEntry.h.

## Constructor & Destructor Documentation

RDKit::MolCatalogEntry::MolCatalogEntry | ( |  | ) | `[inline]`

Definition at line 20 of file MolCatalogEntry.h.

References RDCatalog::CatalogEntry::setBitId().

RDKit::MolCatalogEntry::MolCatalogEntry | ( | const MolCatalogEntry & | other | ) |

copy constructor

RDKit::MolCatalogEntry::MolCatalogEntry | ( | const ROMol * | omol | ) |

create an entry to hold the provided ROMol

The MolCatalogEntry takes ownership of the pointer

RDKit::MolCatalogEntry::MolCatalogEntry | ( | const std::string & | pickle | ) | `[inline]`

construct from a pickle

Definition at line 35 of file MolCatalogEntry.h.

References initFromString().

RDKit::MolCatalogEntry::~MolCatalogEntry | ( |  | ) |

## Member Function Documentation

std::string RDKit::MolCatalogEntry::getDescription | ( |  | ) | const`[inline, virtual]`

returns a text description of this entry

Implements RDCatalog::CatalogEntry.

Definition at line 41 of file MolCatalogEntry.h.

void RDKit::MolCatalogEntry::setDescription | ( | std::string | val | ) | `[inline]`

Definition at line 43 of file MolCatalogEntry.h.

unsigned int RDKit::MolCatalogEntry::getOrder | ( |  | ) | const`[inline]`

Definition at line 45 of file MolCatalogEntry.h.

void RDKit::MolCatalogEntry::setOrder | ( | unsigned int | order | ) | `[inline]`

Definition at line 46 of file MolCatalogEntry.h.

const ROMol* RDKit::MolCatalogEntry::getMol | ( |  | ) | const`[inline]`

Definition at line 48 of file MolCatalogEntry.h.

void RDKit::MolCatalogEntry::setMol | ( | const ROMol * | molPtr | ) |

hold the provided ROMol

The MolCatalogEntry takes ownership of the pointer. If the MolCatalogEntry already has a molecule, this one will be deleted.

template<typename T>

void RDKit::MolCatalogEntry::setProp | ( | const char * | key,
|  | T & | val |
| ) |  |  | const`[inline]`

set a named property

Definition at line 57 of file MolCatalogEntry.h.

References RDKit::Dict::setVal().

Referenced by setProp().

template<typename T>

void RDKit::MolCatalogEntry::setProp | ( | const std::string | key,
|  | T & | val |
| ) |  |  | const`[inline]`

Definition at line 62 of file MolCatalogEntry.h.

References setProp().

template<typename T>

void RDKit::MolCatalogEntry::getProp | ( | const char * | key,
|  | T & | res |
| ) |  |  | const`[inline]`

get the value of a named property

Definition at line 68 of file MolCatalogEntry.h.

References RDKit::Dict::getVal().

Referenced by getProp().

template<typename T>

void RDKit::MolCatalogEntry::getProp | ( | const std::string | key,
|  | T & | res |
| ) |  |  | const`[inline]`

Definition at line 73 of file MolCatalogEntry.h.

References getProp().

bool RDKit::MolCatalogEntry::hasProp | ( | const char * | key | ) | const`[inline]`

returns true if such a property exists

Definition at line 78 of file MolCatalogEntry.h.

References RDKit::Dict::hasVal().

Referenced by hasProp().

bool RDKit::MolCatalogEntry::hasProp | ( | const std::string | key | ) | const`[inline]`

Definition at line 83 of file MolCatalogEntry.h.

References hasProp().

void RDKit::MolCatalogEntry::clearProp | ( | const char * | key | ) | const`[inline]`

clears a named property

Definition at line 88 of file MolCatalogEntry.h.

References RDKit::Dict::clearVal().

Referenced by clearProp().

void RDKit::MolCatalogEntry::clearProp | ( | const std::string | key | ) | const`[inline]`

Definition at line 92 of file MolCatalogEntry.h.

References clearProp().

void RDKit::MolCatalogEntry::toStream | ( | std::ostream & | ss | ) | const`[virtual]`

serializes this entry to the stream

Implements RDCatalog::CatalogEntry.

std::string RDKit::MolCatalogEntry::Serialize | ( |  | ) | const`[virtual]`

returns a serialized (pickled) form of the entry

Implements RDCatalog::CatalogEntry.

void RDKit::MolCatalogEntry::initFromStream | ( | std::istream & | ss | ) | `[virtual]`

initialize from a stream containing a pickle

Implements RDCatalog::CatalogEntry.

void RDKit::MolCatalogEntry::initFromString | ( | const std::string & | text | ) | `[virtual]`

initialize from a string containing a pickle

Implements RDCatalog::CatalogEntry.

Referenced by MolCatalogEntry().

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

- MolCatalogEntry.h