rdkit.Chem.rdfiltercatalog.FilterCatalogEntry

Package rdkit :: Package Chem :: Module rdfiltercatalog :: Class FilterCatalogEntry |
[hide private]
[frames] | no frames]

# 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)