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

#include <FilterMatchers.h>

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

Public Member Functions

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

Detailed Description

Definition at line 370 of file FilterMatchers.h.

Constructor & Destructor Documentation

RDKit::ExclusionList::ExclusionList ( )
inline

Definition at line 374 of file FilterMatchers.h.

RDKit::ExclusionList::ExclusionList ( const 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 384 of file FilterMatchers.h.

Member Function Documentation

void RDKit::ExclusionList::addPattern ( const FilterMatcherBase base)
inline
virtual boost::shared_ptr<FilterMatcherBase> RDKit::ExclusionList::copy ( ) const
inlinevirtual

copy

Implements RDKit::FilterMatcherBase.

Definition at line 436 of file FilterMatchers.h.

References RDUNUSED_PARAM.

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

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 414 of file FilterMatchers.h.

References RDKit::FilterMatchOps::And::isValid(), and PRECONDITION.

virtual std::string RDKit::ExclusionList::getName ( ) const
inlinevirtual

Reimplemented from RDKit::FilterMatcherBase.

Definition at line 388 of file FilterMatchers.h.

References RDKit::FilterMatcherBase::getName().

virtual bool RDKit::ExclusionList::hasMatch ( const ROMol mol) const
inlinevirtual

hasMatches

Does the given molecule contain this filter pattern

Parameters
molreadonly const molecule being searched

Implements RDKit::FilterMatcherBase.

Definition at line 425 of file FilterMatchers.h.

References RDKit::FilterMatchOps::And::isValid(), and PRECONDITION.

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

Implements RDKit::FilterMatcherBase.

Definition at line 398 of file FilterMatchers.h.

References RDKit::FilterMatchOps::And::isValid().

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

Definition at line 409 of file FilterMatchers.h.


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