RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
RDKit::ExclusionList Class Reference

#include <FilterMatchers.h>

Inheritance diagram for RDKit::ExclusionList:
RDKit::FilterMatcherBase

Public Member Functions

 ExclusionList ()
 
 ExclusionList (std::vector< boost::shared_ptr< FilterMatcherBase > > offPatterns)
 
std::string getName () const override
 
bool isValid () const override
 
void addPattern (const FilterMatcherBase &base)
 
void setExclusionPatterns (const std::vector< boost::shared_ptr< FilterMatcherBase > > &offPatterns)
 
bool getMatches (const ROMol &mol, std::vector< FilterMatch > &) const override
 getMatches
 
bool hasMatch (const ROMol &mol) const override
 hasMatches
 
boost::shared_ptr< FilterMatcherBasecopy () const override
 
- Public Member Functions inherited from RDKit::FilterMatcherBase
 FilterMatcherBase (std::string name=DEFAULT_FILTERMATCHERBASE_NAME)
 
 FilterMatcherBase (const FilterMatcherBase &rhs)
 
virtual ~FilterMatcherBase ()
 
virtual boost::shared_ptr< FilterMatcherBaseClone () const
 

Detailed Description

Definition at line 383 of file FilterMatchers.h.

Constructor & Destructor Documentation

◆ ExclusionList() [1/2]

RDKit::ExclusionList::ExclusionList ( )
inline

Definition at line 387 of file FilterMatchers.h.

◆ ExclusionList() [2/2]

RDKit::ExclusionList::ExclusionList ( std::vector< boost::shared_ptr< FilterMatcherBase > > offPatterns)
inline

Constructs an ExclusionList true if non of the FilterMatcherBases are true Syntactic sugar for using FilterMatchOps; And(Not(SmartsMatcher(pat1), And(Not(SmartsMatcher(pat2)), And(Not(Single...

Definition at line 397 of file FilterMatchers.h.

Member Function Documentation

◆ addPattern()

void RDKit::ExclusionList::addPattern ( const FilterMatcherBase & base)
inline

◆ copy()

boost::shared_ptr< FilterMatcherBase > RDKit::ExclusionList::copy ( ) const
inlineoverridevirtual

copy copies the current FilterMatcherBase into one that can be passed around safely.

Implements RDKit::FilterMatcherBase.

Definition at line 452 of file FilterMatchers.h.

◆ getMatches()

bool RDKit::ExclusionList::getMatches ( const ROMol & mol,
std::vector< FilterMatch > & matchVect ) const
inlineoverridevirtual

getMatches

Match the filter against a molecule

Parameters
molreadonly const molecule being searched
matchesoutput vector of atom index matches found in the molecule

Implements RDKit::FilterMatcherBase.

Definition at line 430 of file FilterMatchers.h.

References PRECONDITION.

◆ getName()

std::string RDKit::ExclusionList::getName ( ) const
inlineoverridevirtual

Reimplemented from RDKit::FilterMatcherBase.

Definition at line 401 of file FilterMatchers.h.

◆ hasMatch()

bool RDKit::ExclusionList::hasMatch ( const ROMol & mol) const
inlineoverridevirtual

hasMatches

Does the given molecule contain this filter pattern

Parameters
molreadonly const molecule being searched

Implements RDKit::FilterMatcherBase.

Definition at line 441 of file FilterMatchers.h.

References PRECONDITION.

◆ isValid()

bool RDKit::ExclusionList::isValid ( ) const
inlineoverridevirtual

Implements RDKit::FilterMatcherBase.

Definition at line 411 of file FilterMatchers.h.

◆ setExclusionPatterns()

void RDKit::ExclusionList::setExclusionPatterns ( const std::vector< boost::shared_ptr< FilterMatcherBase > > & offPatterns)
inline

Definition at line 425 of file FilterMatchers.h.


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