RDKit: RDKit::FilterCatalogEntry Class Reference

| RDKit Open-source cheminformatics and machine learning.

- Main Page
- Namespaces
- Classes
- Files

- Class List
- Class Hierarchy
- Class Members

Public Member Functions | List of all members
RDKit::FilterCatalogEntry Class Reference

`#include <FilterCatalogEntry.h>`

Inheritance diagram for RDKit::FilterCatalogEntry:

## Public Member Functions
| FilterCatalogEntry ()
| FilterCatalogEntry (const std::string &name, const FilterMatcherBase &matcher)
| FilterCatalogEntry (const std::string &name, boost::shared_ptr< FilterMatcherBase > matcher)
| FilterCatalogEntry (const FilterCatalogEntry &rhs)
virtual | ~FilterCatalogEntry ()
bool | isValid () const
| Returns true if the Filters stored in this catalog entry are valid. More...
std::string | getDescription () const
| Returns the description of the catalog entry. More...
void | setDescription (const std::string &description)
| Sets the description of the catalog entry. More...
Properties
STR_VECT | getPropList () const
| returns a list with the names of our `properties` More...
template<typename T >
void | setProp (const char *key, T val)
| sets a `property` value More...
template<typename T >
void | setProp (const std::string &key, T val)
template<typename T >
void | getProp (const char *key, T &res) const
| allows retrieval of a particular property value More...
template<typename T >
void | getProp (const std::string &key, T &res) const
template<typename T >
T | getProp (const char *key) const
template<typename T >
T | getProp (const std::string &key) const
template<typename T >
bool | getPropIfPresent (const char *key, T &res) const
template<typename T >
bool | getPropIfPresent (const std::string &key, T &res) const
bool | hasProp (const char *key) const
| returns whether or not we have a `property` with name `key` More...
bool | hasProp (const std::string &key) const
void | clearProp (const char *key)
| clears the value of a `property` More...
void | clearProp (const std::string &key)
Dict & | getProps ()
const Dict & | getProps () const
void | setProps (const Dict &props)
bool | getFilterMatches (const ROMol &mol, std::vector< FilterMatch > &matchVect) const
| Returns the matching filters for this catalog entry. More...
bool | hasFilterMatch (const ROMol &mol) const
| Returns true if the filters in this catalog entry match the molecule. More...
virtual void | toStream (std::ostream &ss) const
| serializes (pickles) to a stream More...
virtual std::string | Serialize () const
| returns a string with a serialized (pickled) representation More...
virtual void | initFromStream (std::istream &ss)
| initializes from a stream pickle More...
virtual void | initFromString (const std::string &text)
| initializes from a string pickle More...
Public Member Functions inherited from RDCatalog::CatalogEntry
virtual | ~CatalogEntry ()=0
void | setBitId (int bid)
| sets our bit Id More...
int | getBitId () const
| returns our bit Id More...

## Detailed Description

Definition at line 54 of file FilterCatalogEntry.h.

## Constructor & Destructor Documentation

RDKit::FilterCatalogEntry::FilterCatalogEntry | ( |  | ) |
| inline

Definition at line 60 of file FilterCatalogEntry.h.

RDKit::FilterCatalogEntry::FilterCatalogEntry | ( | const std::string & | name,
|  | const FilterMatcherBase & | matcher
| ) |  |
| inline

Definition at line 62 of file FilterCatalogEntry.h.

References setDescription().

RDKit::FilterCatalogEntry::FilterCatalogEntry | ( | const std::string & | name,
|  | boost::shared_ptr< FilterMatcherBase > | matcher
| ) |  |
| inline

Definition at line 67 of file FilterCatalogEntry.h.

References setDescription().

RDKit::FilterCatalogEntry::FilterCatalogEntry | ( | const FilterCatalogEntry & | rhs | ) |
| inline

Definition at line 73 of file FilterCatalogEntry.h.

virtual RDKit::FilterCatalogEntry::~FilterCatalogEntry | ( |  | ) |
| inlinevirtual

Definition at line 78 of file FilterCatalogEntry.h.

## Member Function Documentation

void RDKit::FilterCatalogEntry::clearProp | ( | const char * | key | ) |
| inline

clears the value of a `property`

Definition at line 177 of file FilterCatalogEntry.h.

void RDKit::FilterCatalogEntry::clearProp | ( | const std::string & | key | ) |
| inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 182 of file FilterCatalogEntry.h.

References RDKit::Dict::clearVal().

std::string RDKit::FilterCatalogEntry::getDescription | ( |  | ) | const
| virtual

Returns the description of the catalog entry.

Implements RDCatalog::CatalogEntry.

Referenced by isValid().

bool RDKit::FilterCatalogEntry::getFilterMatches | ( | const ROMol & | mol,
|  | std::vector< FilterMatch > & | matchVect
| ) |  | const
| inline

Returns the matching filters for this catalog entry.

Definition at line 198 of file FilterCatalogEntry.h.

References isValid().

template<typename T >

void RDKit::FilterCatalogEntry::getProp | ( | const char * | key,
|  | T & | res
| ) |  | const
| inline

allows retrieval of a particular property value

Parameters

  key | the name under which the `property` should be stored. If a `property` is already stored under this name, it will be replaced.
  res | a reference to the storage location for the value.

Notes:

- if no `property` with name `key` exists, a KeyErrorException will be thrown.
- the `boost::lexical_cast` machinery is used to attempt type conversions. If this fails, a `boost::bad_lexical_cast` exception will be thrown.

Definition at line 137 of file FilterCatalogEntry.h.

References RDKit::Dict::getVal().

template<typename T >

void RDKit::FilterCatalogEntry::getProp | ( | const std::string & | key,
|  | T & | res
| ) |  | const
| inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 142 of file FilterCatalogEntry.h.

References RDKit::Dict::getVal().

template<typename T >

T RDKit::FilterCatalogEntry::getProp | ( | const char * | key | ) | const
| inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 147 of file FilterCatalogEntry.h.

References RDKit::Dict::getVal().

template<typename T >

T RDKit::FilterCatalogEntry::getProp | ( | const std::string & | key | ) | const
| inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 152 of file FilterCatalogEntry.h.

References RDKit::Dict::getVal().

template<typename T >

bool RDKit::FilterCatalogEntry::getPropIfPresent | ( | const char * | key,
|  | T & | res
| ) |  | const
| inline

returns whether or not we have a `property` with name `key` and assigns the value if we do

Definition at line 159 of file FilterCatalogEntry.h.

References RDKit::Dict::getValIfPresent().

template<typename T >

bool RDKit::FilterCatalogEntry::getPropIfPresent | ( | const std::string & | key,
|  | T & | res
| ) |  | const
| inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 164 of file FilterCatalogEntry.h.

References RDKit::Dict::getValIfPresent().

STR_VECT RDKit::FilterCatalogEntry::getPropList | ( |  | ) | const
| inline

returns a list with the names of our `properties`

Definition at line 100 of file FilterCatalogEntry.h.

References RDKit::Dict::keys().

Dict& RDKit::FilterCatalogEntry::getProps | ( |  | ) |
| inline

Properties usually contain the reference and source for the catalog entry.

Definition at line 188 of file FilterCatalogEntry.h.

const Dict& RDKit::FilterCatalogEntry::getProps | ( |  | ) | const
| inline

Definition at line 189 of file FilterCatalogEntry.h.

bool RDKit::FilterCatalogEntry::hasFilterMatch | ( | const ROMol & | mol | ) | const
| inline

Returns true if the filters in this catalog entry match the molecule.

Definition at line 209 of file FilterCatalogEntry.h.

References RDKit::Dict::getValIfPresent(), initFromStream(), initFromString(), isValid(), RDKit::Dict::keys(), RDUNUSED_PARAM, RDKit::Dict::reset(), Serialize(), RDKit::Dict::setVal(), and toStream().

bool RDKit::FilterCatalogEntry::hasProp | ( | const char * | key | ) | const
| inline

returns whether or not we have a `property` with name `key`

Definition at line 169 of file FilterCatalogEntry.h.

References RDKit::Dict::hasVal().

bool RDKit::FilterCatalogEntry::hasProp | ( | const std::string & | key | ) | const
| inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 171 of file FilterCatalogEntry.h.

References RDKit::Dict::hasVal().

virtual void RDKit::FilterCatalogEntry::initFromStream | ( | std::istream & | ss | ) |
| virtual

initializes from a stream pickle

Implements RDCatalog::CatalogEntry.

Referenced by hasFilterMatch().

virtual void RDKit::FilterCatalogEntry::initFromString | ( | const std::string & | text | ) |
| virtual

initializes from a string pickle

Implements RDCatalog::CatalogEntry.

Referenced by hasFilterMatch().

bool RDKit::FilterCatalogEntry::isValid | ( |  | ) | const
| inline

Returns true if the Filters stored in this catalog entry are valid.

Definition at line 83 of file FilterCatalogEntry.h.

References getDescription(), and setDescription().

Referenced by getFilterMatches(), and hasFilterMatch().

virtual std::string RDKit::FilterCatalogEntry::Serialize | ( |  | ) | const
| virtual

returns a string with a serialized (pickled) representation

Implements RDCatalog::CatalogEntry.

Referenced by hasFilterMatch().

void RDKit::FilterCatalogEntry::setDescription | ( | const std::string & | description | ) |

Sets the description of the catalog entry.

Referenced by FilterCatalogEntry(), and isValid().

template<typename T >

void RDKit::FilterCatalogEntry::setProp | ( | const char * | key,
|  | T | val
| ) |  |
| inline

sets a `property` value

Parameters

  key | the name under which the `property` should be stored. If a `property` is already stored under this name, it will be replaced.
  val | the value to be stored

Definition at line 110 of file FilterCatalogEntry.h.

template<typename T >

void RDKit::FilterCatalogEntry::setProp | ( | const std::string & | key,
|  | T | val
| ) |  |
| inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 116 of file FilterCatalogEntry.h.

References RDKit::Dict::setVal().

void RDKit::FilterCatalogEntry::setProps | ( | const Dict & | props | ) |
| inline

Definition at line 190 of file FilterCatalogEntry.h.

virtual void RDKit::FilterCatalogEntry::toStream | ( | std::ostream & | ss | ) | const
| virtual

serializes (pickles) to a stream

Implements RDCatalog::CatalogEntry.

Referenced by hasFilterMatch().

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

- FilterCatalogEntry.h