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Package rdkit :: Package Chem :: Module FilterCatalog :: Class FilterMatcher
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class FilterMatcher

source code

                   object --+            
                            |            
                  ??.instance --+        
                                |        
rdfiltercatalog.FilterMatcherBase --+    
                                    |    
  rdfiltercatalog.PythonFilterMatcher --+
                                        |
                                       FilterMatcher

FilterMatcher - This class allows creation of Python based
filters.  Subclass this class to create a Filter useable
in a FilterCatalogEntry

Simple Example:

from rdkit.Chem import rdMolDescriptors
class MWFilter(FilterMatcher):
  def __init__(self, minMw, maxMw):
      FilterMatcher.__init__(self, "MW violation")
      self.minMw = minMw
      self.maxMw = maxMw

  def IsValid(self):
     return True

  def HasMatch(self, mol):
     mw = rdMolDescriptors.CalcExactMolWt(mol)
     return not self.minMw <= mw <= self.maxMw
Instance Methods [hide private]
 
__init__(self, name='Unamed FilterMatcher')
__init__( (object)arg1, (object)arg2) -> None :		 source code
 
HasMatch(self, mol)
Return True if the filter matches the molecule		 source code 
returns True if the filter matches
GetMatches(mol, matchVect)
(By default, this calls HasMatch and does not modify matchVect)		 source code
 
IsValid(self, mol)
Must override this function		 source code
 
GetName(self)
GetName( (FilterMatcherBase)arg1) -> str :		 source code

Inherited from rdfiltercatalog.FilterMatcherBase: __reduce__, __str__

Inherited from unreachable.instance: __new__

Class Variables [hide private]

Inherited from rdfiltercatalog.PythonFilterMatcher: __instance_size__

Method Details [hide private]

__init__(self, name='Unamed FilterMatcher')
(Constructor)

source code  

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

    C++ signature :
        void __init__(_object*,_object*)
Overrides: rdfiltercatalog.FilterMatcherBase.__init__
(inherited documentation)

HasMatch(self, mol)

source code  
Return True if the filter matches the molecule
Overrides: rdfiltercatalog.FilterMatcherBase.HasMatch

GetMatches(mol, matchVect)

source code  
(By default, this calls HasMatch and does not modify matchVect)

matchVect is a vector of FilterMatch's which hold the matching
filter and the matched query_atom, mol_atom pairs if applicable.
To append to this vector:
v = MatchTypeVect()
v.append(IntPair( query_atom_idx, mol_atom_idx ) )
match = FilterMatch(self, v)
matchVect.append( match )
Returns: 
returns True if the filter matches
Overrides: rdfiltercatalog.FilterMatcherBase.GetMatches

IsValid(self, mol)

source code  
Must override this function
Overrides: rdfiltercatalog.FilterMatcherBase.IsValid

GetName(self)

source code  

GetName( (FilterMatcherBase)arg1) -> str :

    C++ signature :
        std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetName(RDKit::FilterMatcherBase {lvalue})
Overrides: rdfiltercatalog.FilterMatcherBase.GetName
(inherited documentation)

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