Package rdkit :: Package Chem :: Module rdfiltercatalog :: Class FilterCatalogEntry
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Class FilterCatalogEntry

 object --+    
          |    
??.instance --+
              |
             FilterCatalogEntry

FilterCatalogEntry
A filter catalog entry is an entry in a filter catalog.
Each filter is named and is used to flag a molecule usually for some
undesireable property.

For example, a PAINS (Pan Assay INterference) catalog entry be appear as
follows:

>>> from rdkit.Chem.FilterCatalog import *
>>> params = FilterCatalogParams()
>>> params.AddCatalog(FilterCatalogParams.FilterCatalogs.PAINS_A)
True
>>> catalog = FilterCatalog(params)
>>> mol = Chem.MolFromSmiles('O=C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)N/N=C/c1c(O)ccc2c1cccc2')
>>> entry = catalog.GetFirstMatch(mol)
>>> print (entry.GetProp('Scope'))
PAINS filters (family A)
>>> print (entry.GetDescription())
hzone_phenol_A(479)

Instance Methods [hide private]
 
ClearProp(...)
ClearProp( (FilterCatalogEntry)arg1, (str)arg2) -> None :
 
GetDescription(...)
GetDescription( (FilterCatalogEntry)arg1) -> str : Get the description of the catalog entry
 
GetFilterMatches(...)
GetFilterMatches( (FilterCatalogEntry)arg1, (Mol)mol) -> VectFilterMatch : Retrieve the list of filters that match the molecule
 
GetProp(...)
GetProp( (FilterCatalogEntry)arg1, (str)arg2) -> str :
 
GetPropList(...)
GetPropList( (FilterCatalogEntry)arg1) -> _vectSs :
 
HasFilterMatch(...)
HasFilterMatch( (FilterCatalogEntry)arg1, (Mol)mol) -> bool : Returns True if the catalog entry contains filters that match the molecule
 
IsValid(...)
IsValid( (FilterCatalogEntry)arg1) -> bool :
 
Serialize(...)
Serialize( (FilterCatalogEntry)arg1) -> object :
 
SetDescription(...)
SetDescription( (FilterCatalogEntry)arg1, (str)description) -> None : Set the description of the catalog entry
 
SetProp(...)
SetProp( (FilterCatalogEntry)arg1, (str)arg2, (str)arg3) -> None :
 
__init__(...)
__init__( (object)arg1) -> None :
 
__reduce__(...)
helper for pickle

Inherited from unreachable.instance: __new__

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

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

Inherited from object: __class__

Method Details [hide private]

ClearProp(...)

 

ClearProp( (FilterCatalogEntry)arg1, (str)arg2) -> None :

    C++ signature :
        void ClearProp(RDKit::FilterCatalogEntry {lvalue},std::string)

GetDescription(...)

 

GetDescription( (FilterCatalogEntry)arg1) -> str :
    Get the description of the catalog entry

    C++ signature :
        std::string GetDescription(RDKit::FilterCatalogEntry {lvalue})

GetFilterMatches(...)

 

GetFilterMatches( (FilterCatalogEntry)arg1, (Mol)mol) -> VectFilterMatch :
    Retrieve the list of filters that match the molecule

    C++ signature :
        std::vector<RDKit::FilterMatch, std::allocator<RDKit::FilterMatch> > GetFilterMatches(RDKit::FilterCatalogEntry {lvalue},RDKit::ROMol)

GetProp(...)

 

GetProp( (FilterCatalogEntry)arg1, (str)arg2) -> str :

    C++ signature :
        std::string GetProp(RDKit::FilterCatalogEntry {lvalue},std::string)

GetPropList(...)

 

GetPropList( (FilterCatalogEntry)arg1) -> _vectSs :

    C++ signature :
        std::vector<std::string, std::allocator<std::string> > GetPropList(RDKit::FilterCatalogEntry {lvalue})

HasFilterMatch(...)

 

HasFilterMatch( (FilterCatalogEntry)arg1, (Mol)mol) -> bool :
    Returns True if the catalog entry contains filters that match the molecule

    C++ signature :
        bool HasFilterMatch(RDKit::FilterCatalogEntry {lvalue},RDKit::ROMol)

IsValid(...)

 

IsValid( (FilterCatalogEntry)arg1) -> bool :

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

Serialize(...)

 

Serialize( (FilterCatalogEntry)arg1) -> object :

    C++ signature :
        boost::python::api::object Serialize(RDKit::FilterCatalogEntry)

SetDescription(...)

 

SetDescription( (FilterCatalogEntry)arg1, (str)description) -> None :
    Set the description of the catalog entry

    C++ signature :
        void SetDescription(RDKit::FilterCatalogEntry {lvalue},std::string)

SetProp(...)

 

SetProp( (FilterCatalogEntry)arg1, (str)arg2, (str)arg3) -> None :

    C++ signature :
        void SetProp(RDKit::FilterCatalogEntry {lvalue},std::string,std::string)

__init__(...)
(Constructor)

 

__init__( (object)arg1) -> None :

    C++ signature :
        void __init__(_object*)

__init__( (object)arg1, (str)arg2, (FilterMatcherBase)arg3) -> None :

    C++ signature :
        void __init__(_object*,std::string,RDKit::FilterMatcherBase {lvalue})

Overrides: object.__init__

__reduce__(...)

 
helper for pickle

Overrides: object.__reduce__
(inherited documentation)