Package rdkit :: Package Chem :: Module rdfiltercatalog :: Class SmartsMatcher
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Class SmartsMatcher

   object --+        
            |        
  ??.instance --+    
                |    
FilterMatcherBase --+
                    |
                   SmartsMatcher

Smarts Matcher Filter
 basic constructors: 
   SmartsMatcher( name, smarts_pattern, minCount=1, maxCount=UINT_MAX )
   SmartsMatcher( name, molecule, minCount=1, maxCount=UINT_MAX )

  note: If the supplied smarts pattern is not valid, the IsValid() function will
   return False
>>> from rdkit.Chem.FilterCatalog import *
>>> minCount, maxCount = 1,2
>>> carbon_matcher = SmartsMatcher('Carbon', '[#6]', minCount, maxCount)
>>> print (carbon_matcher.HasMatch(Chem.MolFromSmiles('CC')))
True
>>> print (carbon_matcher.HasMatch(Chem.MolFromSmiles('CCC')))
False
>>> carbon_matcher.SetMinCount(2)
>>> print (carbon_matcher.HasMatch(Chem.MolFromSmiles('C')))
False
>>> carbon_matcher.SetMaxCount(3)
>>> print (carbon_matcher.HasMatch(Chem.MolFromSmiles('CCC')))
True

Instance Methods [hide private]
 
GetMaxCount(...)
GetMaxCount( (SmartsMatcher)arg1) -> int : Get the maximum times pattern can appear for the filter to match
 
GetMinCount(...)
GetMinCount( (SmartsMatcher)arg1) -> int : Get the minimum times pattern must appear for the filter to match
 
GetPattern(...)
GetPattern( (SmartsMatcher)arg1) -> Mol :
 
IsValid(...)
IsValid( (SmartsMatcher)arg1) -> bool : Returns True if the SmartsMatcher is valid
 
SetMaxCount(...)
SetMaxCount( (SmartsMatcher)arg1, (int)count) -> None : Set the maximum times pattern can appear for the filter to match
 
SetMinCount(...)
SetMinCount( (SmartsMatcher)arg1, (int)count) -> None : Set the minimum times pattern must appear to match
 
SetPattern(...)
SetPattern( (SmartsMatcher)arg1, (Mol)arg2) -> None : Set the pattern molecule for the SmartsMatcher
 
__init__(...)
__init__( (object)arg1, (str)arg2) -> None :

Inherited from FilterMatcherBase: GetMatches, GetName, HasMatch, __reduce__, __str__

Inherited from unreachable.instance: __new__

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __subclasshook__

Class Variables [hide private]
  __instance_size__ = 24
Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

GetMaxCount(...)

 

GetMaxCount( (SmartsMatcher)arg1) -> int :
    Get the maximum times pattern can appear for the filter to match

    C++ signature :
        unsigned int GetMaxCount(RDKit::SmartsMatcher {lvalue})

GetMinCount(...)

 

GetMinCount( (SmartsMatcher)arg1) -> int :
    Get the minimum times pattern must appear for the filter to match

    C++ signature :
        unsigned int GetMinCount(RDKit::SmartsMatcher {lvalue})

GetPattern(...)

 

GetPattern( (SmartsMatcher)arg1) -> Mol :

    C++ signature :
        boost::shared_ptr<RDKit::ROMol> GetPattern(RDKit::SmartsMatcher {lvalue})

IsValid(...)

 

IsValid( (SmartsMatcher)arg1) -> bool :
    Returns True if the SmartsMatcher is valid

    C++ signature :
        bool IsValid(RDKit::SmartsMatcher {lvalue})

Overrides: FilterMatcherBase.IsValid

SetMaxCount(...)

 

SetMaxCount( (SmartsMatcher)arg1, (int)count) -> None :
    Set the maximum times pattern can appear for the filter to match

    C++ signature :
        void SetMaxCount(RDKit::SmartsMatcher {lvalue},unsigned int)

SetMinCount(...)

 

SetMinCount( (SmartsMatcher)arg1, (int)count) -> None :
    Set the minimum times pattern must appear to match

    C++ signature :
        void SetMinCount(RDKit::SmartsMatcher {lvalue},unsigned int)

SetPattern(...)

 

SetPattern( (SmartsMatcher)arg1, (Mol)arg2) -> None :
    Set the pattern molecule for the SmartsMatcher

    C++ signature :
        void SetPattern(RDKit::SmartsMatcher {lvalue},RDKit::ROMol)

SetPattern( (SmartsMatcher)arg1, (str)arg2) -> None :
    Set the smarts pattern for the Smarts Matcher (warning: MinimumCount is not reset)

    C++ signature :
        void SetPattern(RDKit::SmartsMatcher {lvalue},std::string)

__init__(...)
(Constructor)

 

__init__( (object)arg1, (str)arg2) -> None :

    C++ signature :
        void __init__(_object*,std::string)

__init__( (object)arg1, (Mol)arg2) -> None :
    Construct from a molecule

    C++ signature :
        void __init__(_object*,RDKit::ROMol)

__init__( (object)arg1, (str)arg2, (Mol)arg3) -> None :
    Construct from a name and a molecule

    C++ signature :
        void __init__(_object*,std::string,RDKit::ROMol)

__init__( (object)arg1, (str)arg2, (Mol)arg3, (int)arg4) -> None :
    Construct from a name, molecule and minimum count

    C++ signature :
        void __init__(_object*,std::string,RDKit::ROMol,unsigned int)

__init__( (object)arg1, (str)arg2, (Mol)arg3, (int)arg4, (int)arg5) -> None :
    Construct from a name, molecule, minimum and maximum count

    C++ signature :
        void __init__(_object*,std::string,RDKit::ROMol,unsigned int,unsigned int)

__init__( (object)arg1, (str)arg2, (str)arg3) -> None :
    Construct from a name and smarts pattern (minimum count defaults to 1

    C++ signature :
        void __init__(_object*,std::string,std::string)

__init__( (object)arg1, (str)arg2, (str)arg3, (int)arg4) -> None :
    Construct from a name,smarts pattern and minimum count

    C++ signature :
        void __init__(_object*,std::string,std::string,unsigned int)

__init__( (object)arg1, (str)arg2, (str)arg3, (int)arg4, (int)arg5) -> None :
    Construct from a name,smarts pattern, minimum and maximum count

    C++ signature :
        void __init__(_object*,std::string,std::string,unsigned int,unsigned int)

Overrides: object.__init__