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RDKit
Open-source cheminformatics and machine learning.
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#include <FilterMatchers.h>
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< FilterMatcherBase > | copy () const |
copy More... | |
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FilterMatcherBase (const std::string &name=DEFAULT_FILTERMATCHERBASE_NAME) | |
FilterMatcherBase (const FilterMatcherBase &rhs) | |
virtual | ~FilterMatcherBase () |
virtual boost::shared_ptr< FilterMatcherBase > | Clone () const |
Clone - deprecated. More... | |
Definition at line 371 of file FilterMatchers.h.
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inline |
Definition at line 375 of file FilterMatchers.h.
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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 385 of file FilterMatchers.h.
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inline |
Definition at line 405 of file FilterMatchers.h.
References RDKit::FilterMatcherBase::copy(), RDKit::FilterMatcherBase::isValid(), and PRECONDITION.
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inlinevirtual |
copy
Implements RDKit::FilterMatcherBase.
Definition at line 437 of file FilterMatchers.h.
References RDUNUSED_PARAM.
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inlinevirtual |
getMatches
Match the filter against a molecule
mol | readonly const molecule being searched |
matches | output vector of atom index matches found in the molecule |
Implements RDKit::FilterMatcherBase.
Definition at line 415 of file FilterMatchers.h.
References PRECONDITION.
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inlinevirtual |
Reimplemented from RDKit::FilterMatcherBase.
Definition at line 389 of file FilterMatchers.h.
References RDKit::FilterMatcherBase::getName().
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inlinevirtual |
hasMatches
Does the given molecule contain this filter pattern
mol | readonly const molecule being searched |
Implements RDKit::FilterMatcherBase.
Definition at line 426 of file FilterMatchers.h.
References PRECONDITION.
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inlinevirtual |
Implements RDKit::FilterMatcherBase.
Definition at line 399 of file FilterMatchers.h.
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inline |
Definition at line 410 of file FilterMatchers.h.