rdkit.Chem.rdchem.Bond

Package rdkit :: Package Chem :: Module rdchem :: Class Bond |
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# Class Bond

     object --+
              |
    ??.instance --+
                  |
                 Bond

Known Subclasses:
  - QueryBond

    The class to store Bonds.
    Note: unlike Atoms, is it currently impossible to construct Bonds from
    Python.

Instance Methods | [hide private]
ClearProp(...) ClearProp( (Bond)arg1, (str)arg2) -> None : Removes a particular property from an Bond (does nothing if not already set). |
DescribeQuery(...) DescribeQuery( (Bond)arg1) -> str : returns a text description of the query. |
GetBeginAtom(...) GetBeginAtom( (Bond)arg1) -> Atom : Returns the bond's first atom. |
GetBeginAtomIdx(...) GetBeginAtomIdx( (Bond)arg1) -> int : Returns the index of the bond's first atom. |
GetBondDir(...) GetBondDir( (Bond)arg1) -> BondDir : Returns the type of the bond as a BondDir |
GetBondType(...) GetBondType( (Bond)arg1) -> BondType : Returns the type of the bond as a BondType |
GetBondTypeAsDouble(...) GetBondTypeAsDouble( (Bond)arg1) -> float : Returns the type of the bond as a double (i.e. |
GetBoolProp(...) GetBoolProp( (Bond)arg1, (str)arg2) -> bool : Returns the value of the property. |
GetDoubleProp(...) GetDoubleProp( (Bond)arg1, (str)arg2) -> float : Returns the value of the property. |
GetEndAtom(...) GetEndAtom( (Bond)arg1) -> Atom : Returns the bond's second atom. |
GetEndAtomIdx(...) GetEndAtomIdx( (Bond)arg1) -> int : Returns the index of the bond's first atom. |
GetIdx(...) GetIdx( (Bond)arg1) -> int : Returns the bond's index (ordering in the molecule) |
GetIntProp(...) GetIntProp( (Bond)arg1, (str)arg2) -> int : Returns the value of the property. |
GetIsAromatic(...) GetIsAromatic( (Bond)arg1) -> bool : |
GetIsConjugated(...) GetIsConjugated( (Bond)arg1) -> bool : Returns whether or not the bond is considered to be conjugated. |
GetOtherAtom(...) GetOtherAtom( (Bond)arg1, (Atom)arg2) -> Atom : Given one of the bond's atoms, returns the other one. |
GetOtherAtomIdx(...) GetOtherAtomIdx( (Bond)arg1, (int)arg2) -> int : Given the index of one of the bond's atoms, returns the index of the other. |
GetOwningMol(...) GetOwningMol( (Bond)arg1) -> Mol : Returns the Mol that owns this bond. |
GetProp(...) GetProp( (Bond)arg1, (str)arg2) -> str : Returns the value of the property. |
GetPropNames(...) GetPropNames( (Bond)self [, (bool)includePrivate=False [, (bool)includeComputed=False]]) -> _vectSs : Returns a list of the properties set on the Bond. |
GetPropsAsDict(...) GetPropsAsDict( (Bond)self [, (bool)includePrivate=True [, (bool)includeComputed=True]]) -> dict : Returns a dictionary of the properties set on the Bond. |
GetSmarts(...) GetSmarts( (Bond)bond [, (bool)allBondsExplicit=False]) -> str : returns the SMARTS (or SMILES) string for a Bond |
GetStereo(...) GetStereo( (Bond)arg1) -> BondStereo : Returns the stereo configuration of the bond as a BondStereo |
GetStereoAtoms(...) GetStereoAtoms( (Bond)arg1) -> _vecti : Returns the indices of the atoms setting this bond's stereochemistry. |
GetUnsignedProp(...) GetUnsignedProp( (Bond)arg1, (str)arg2) -> int : Returns the value of the property. |
GetValenceContrib(...) GetValenceContrib( (Bond)arg1, (Atom)arg2) -> float : Returns the contribution of the bond to the valence of an Atom. |
HasProp(...) HasProp( (Bond)arg1, (str)arg2) -> int : Queries a Bond to see if a particular property has been assigned. |
HasQuery(...) HasQuery( (Bond)arg1) -> bool : Returns whether or not the bond has an associated query |
IsInRing(...) IsInRing( (Bond)arg1) -> bool : Returns whether or not the bond is in a ring of any size. |
IsInRingSize(...) IsInRingSize( (Bond)arg1, (int)arg2) -> bool : Returns whether or not the bond is in a ring of a particular size. |
Match(...) Match( (Bond)arg1, (Bond)arg2) -> bool : Returns whether or not this bond matches another Bond. |
SetBondDir(...) SetBondDir( (Bond)arg1, (BondDir)arg2) -> None : Set the type of the bond as a BondDir |
SetBondType(...) SetBondType( (Bond)arg1, (BondType)arg2) -> None : Set the type of the bond as a BondType |
SetBoolProp(...) SetBoolProp( (Bond)self, (str)key, (bool)val) -> None : Sets a bond property |
SetDoubleProp(...) SetDoubleProp( (Bond)self, (str)key, (float)val) -> None : Sets a bond property |
SetIntProp(...) SetIntProp( (Bond)self, (str)key, (int)val) -> None : Sets a bond property |
SetIsAromatic(...) SetIsAromatic( (Bond)arg1, (bool)arg2) -> None : |
SetIsConjugated(...) SetIsConjugated( (Bond)arg1, (bool)arg2) -> None : |
SetProp(...) SetProp( (Bond)self, (str)key, (str)val) -> None : Sets a bond property |
SetStereo(...) SetStereo( (Bond)arg1, (BondStereo)arg2) -> None : Set the stereo configuration of the bond as a BondStereo |
SetStereoAtoms(...) SetStereoAtoms( (Bond)arg1, (int)arg2, (int)arg3) -> None : Set the indices of the atoms setting this bond's stereochemistry. |
SetUnsignedProp(...) SetUnsignedProp( (Bond)self, (str)key, (int)val) -> None : Sets a bond property |
__init__(...) Raises an exception... |
__reduce__(...) helper for pickle |
Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__format__`, `__getattribute__`, `__hash__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__sizeof__`, `__str__`, `__subclasshook__`

Properties | [hide private]
Inherited from `object`: `__class__`

Method Details | [hide private]

### ClearProp(...) |
    ClearProp( (Bond)arg1, (str)arg2) -> None :
        Removes a particular property from an Bond (does nothing if not already set).

          ARGUMENTS:
            - key: the name of the property to be removed.

        C++ signature :
            void ClearProp(RDKit::Bond const*,char const*)

### DescribeQuery(...) |
    DescribeQuery( (Bond)arg1) -> str :
        returns a text description of the query. Primarily intended for debugging purposes.

        C++ signature :
            std::string DescribeQuery(RDKit::Bond const*)

### GetBeginAtom(...) |
    GetBeginAtom( (Bond)arg1) -> Atom :
        Returns the bond's first atom.

        C++ signature :
            RDKit::Atom* GetBeginAtom(RDKit::Bond {lvalue})

### GetBeginAtomIdx(...) |
    GetBeginAtomIdx( (Bond)arg1) -> int :
        Returns the index of the bond's first atom.

        C++ signature :
            unsigned int GetBeginAtomIdx(RDKit::Bond {lvalue})

### GetBondDir(...) |
    GetBondDir( (Bond)arg1) -> BondDir :
        Returns the type of the bond as a BondDir

        C++ signature :
            RDKit::Bond::BondDir GetBondDir(RDKit::Bond {lvalue})

### GetBondType(...) |
    GetBondType( (Bond)arg1) -> BondType :
        Returns the type of the bond as a BondType

        C++ signature :
            RDKit::Bond::BondType GetBondType(RDKit::Bond {lvalue})

### GetBondTypeAsDouble(...) |
    GetBondTypeAsDouble( (Bond)arg1) -> float :
        Returns the type of the bond as a double (i.e. 1.0 for SINGLE, 1.5 for AROMATIC, 2.0 for DOUBLE)

        C++ signature :
            double GetBondTypeAsDouble(RDKit::Bond {lvalue})

### GetBoolProp(...) |
    GetBoolProp( (Bond)arg1, (str)arg2) -> bool :
        Returns the value of the property.

          ARGUMENTS:
            - key: the name of the property to return (a boolean).

          RETURNS: a boolean

          NOTE:
            - If the property has not been set, a KeyError exception will be raised.

        C++ signature :
            bool GetBoolProp(RDKit::Bond*,char const*)

### GetDoubleProp(...) |
    GetDoubleProp( (Bond)arg1, (str)arg2) -> float :
        Returns the value of the property.

          ARGUMENTS:
            - key: the name of the property to return (a double).

          RETURNS: a double

          NOTE:
            - If the property has not been set, a KeyError exception will be raised.

        C++ signature :
            double GetDoubleProp(RDKit::Bond*,char const*)

### GetEndAtom(...) |
    GetEndAtom( (Bond)arg1) -> Atom :
        Returns the bond's second atom.

        C++ signature :
            RDKit::Atom* GetEndAtom(RDKit::Bond {lvalue})

### GetEndAtomIdx(...) |
    GetEndAtomIdx( (Bond)arg1) -> int :
        Returns the index of the bond's first atom.

        C++ signature :
            unsigned int GetEndAtomIdx(RDKit::Bond {lvalue})

### GetIdx(...) |
    GetIdx( (Bond)arg1) -> int :
        Returns the bond's index (ordering in the molecule)

        C++ signature :
            unsigned int GetIdx(RDKit::Bond {lvalue})

### GetIntProp(...) |
    GetIntProp( (Bond)arg1, (str)arg2) -> int :
        Returns the value of the property.

          ARGUMENTS:
            - key: the name of the property to return (an int).

          RETURNS: an int

          NOTE:
            - If the property has not been set, a KeyError exception will be raised.

        C++ signature :
            int GetIntProp(RDKit::Bond*,char const*)

### GetIsAromatic(...) |
    GetIsAromatic( (Bond)arg1) -> bool :

        C++ signature :
            bool GetIsAromatic(RDKit::Bond {lvalue})

### GetIsConjugated(...) |
    GetIsConjugated( (Bond)arg1) -> bool :
        Returns whether or not the bond is considered to be conjugated.

        C++ signature :
            bool GetIsConjugated(RDKit::Bond {lvalue})

### GetOtherAtom(...) |
    GetOtherAtom( (Bond)arg1, (Atom)arg2) -> Atom :
        Given one of the bond's atoms, returns the other one.

        C++ signature :
            RDKit::Atom* GetOtherAtom(RDKit::Bond {lvalue},RDKit::Atom const*)

### GetOtherAtomIdx(...) |
    GetOtherAtomIdx( (Bond)arg1, (int)arg2) -> int :
        Given the index of one of the bond's atoms, returns the
        index of the other.

        C++ signature :
            unsigned int GetOtherAtomIdx(RDKit::Bond {lvalue},unsigned int)

### GetOwningMol(...) |
    GetOwningMol( (Bond)arg1) -> Mol :
        Returns the Mol that owns this bond.

        C++ signature :
            RDKit::ROMol {lvalue} GetOwningMol(RDKit::Bond {lvalue})

### GetProp(...) |
    GetProp( (Bond)arg1, (str)arg2) -> str :
        Returns the value of the property.

          ARGUMENTS:
            - key: the name of the property to return (a string).

          RETURNS: a string

          NOTE:
            - If the property has not been set, a KeyError exception will be raised.

        C++ signature :
            std::string GetProp(RDKit::Bond*,char const*)

### GetPropNames(...) |
    GetPropNames( (Bond)self [, (bool)includePrivate=False [, (bool)includeComputed=False]]) -> _vectSs :
        Returns a list of the properties set on the Bond.

        C++ signature :
            std::vector<std::string, std::allocator<std::string> > GetPropNames(RDKit::Bond {lvalue} [,bool=False [,bool=False]])

### GetPropsAsDict(...) |
    GetPropsAsDict( (Bond)self [, (bool)includePrivate=True [, (bool)includeComputed=True]]) -> dict :
        Returns a dictionary of the properties set on the Bond.
         n.b. some properties cannot be converted to python types.

        C++ signature :
            boost::python::dict GetPropsAsDict(RDKit::Bond [,bool=True [,bool=True]])

### GetSmarts(...) |
    GetSmarts( (Bond)bond [, (bool)allBondsExplicit=False]) -> str :
        returns the SMARTS (or SMILES) string for a Bond

        C++ signature :
            std::string GetSmarts(RDKit::Bond const* [,bool=False])

### GetStereo(...) |
    GetStereo( (Bond)arg1) -> BondStereo :
        Returns the stereo configuration of the bond as a BondStereo

        C++ signature :
            RDKit::Bond::BondStereo GetStereo(RDKit::Bond {lvalue})

### GetStereoAtoms(...) |
    GetStereoAtoms( (Bond)arg1) -> _vecti :
        Returns the indices of the atoms setting this bond's stereochemistry.

        C++ signature :
            std::vector<int, std::allocator<int> > GetStereoAtoms(RDKit::Bond const*)

### GetUnsignedProp(...) |
    GetUnsignedProp( (Bond)arg1, (str)arg2) -> int :
        Returns the value of the property.

          ARGUMENTS:
            - key: the name of the property to return (an unsigned integer).

          RETURNS: an int (Python has no unsigned type)

          NOTE:
            - If the property has not been set, a KeyError exception will be raised.

        C++ signature :
            unsigned int GetUnsignedProp(RDKit::Bond*,char const*)

### GetValenceContrib(...) |
    GetValenceContrib( (Bond)arg1, (Atom)arg2) -> float :
        Returns the contribution of the bond to the valence of an Atom.

          ARGUMENTS:

            - atom: the Atom to consider.

        C++ signature :
            double GetValenceContrib(RDKit::Bond {lvalue},RDKit::Atom const*)

### HasProp(...) |
    HasProp( (Bond)arg1, (str)arg2) -> int :
        Queries a Bond to see if a particular property has been assigned.

          ARGUMENTS:
            - key: the name of the property to check for (a string).

        C++ signature :
            int HasProp(RDKit::Bond const*,char const*)

### HasQuery(...) |
    HasQuery( (Bond)arg1) -> bool :
        Returns whether or not the bond has an associated query

        C++ signature :
            bool HasQuery(RDKit::Bond {lvalue})

### IsInRing(...) |
    IsInRing( (Bond)arg1) -> bool :
        Returns whether or not the bond is in a ring of any size.

        C++ signature :
            bool IsInRing(RDKit::Bond const*)

### IsInRingSize(...) |
    IsInRingSize( (Bond)arg1, (int)arg2) -> bool :
        Returns whether or not the bond is in a ring of a particular size.

          ARGUMENTS:
            - size: the ring size to look for

        C++ signature :
            bool IsInRingSize(RDKit::Bond const*,int)

### Match(...) |
    Match( (Bond)arg1, (Bond)arg2) -> bool :
        Returns whether or not this bond matches another Bond.

          Each Bond (or query Bond) has a query function which is
          used for this type of matching.

          ARGUMENTS:
            - other: the other Bond to which to compare

        C++ signature :
            bool Match(RDKit::Bond {lvalue},RDKit::Bond const*)

### SetBondDir(...) |
    SetBondDir( (Bond)arg1, (BondDir)arg2) -> None :
        Set the type of the bond as a BondDir

        C++ signature :
            void SetBondDir(RDKit::Bond {lvalue},RDKit::Bond::BondDir)

### SetBondType(...) |
    SetBondType( (Bond)arg1, (BondType)arg2) -> None :
        Set the type of the bond as a BondType

        C++ signature :
            void SetBondType(RDKit::Bond {lvalue},RDKit::Bond::BondType)

### SetBoolProp(...) |
    SetBoolProp( (Bond)self, (str)key, (bool)val) -> None :
        Sets a bond property

          ARGUMENTS:
            - key: the name of the property to be set (a string).
            - value: the property value (a boolean).

        C++ signature :
            void SetBoolProp(RDKit::Bond const*,char const*,bool)

### SetDoubleProp(...) |
    SetDoubleProp( (Bond)self, (str)key, (float)val) -> None :
        Sets a bond property

          ARGUMENTS:
            - key: the name of the property to be set (a string).
            - value: the property value (a double).

        C++ signature :
            void SetDoubleProp(RDKit::Bond const*,char const*,double)

### SetIntProp(...) |
    SetIntProp( (Bond)self, (str)key, (int)val) -> None :
        Sets a bond property

          ARGUMENTS:
            - key: the name of the property to be set (a string).
            - value: the property value (an int).

        C++ signature :
            void SetIntProp(RDKit::Bond const*,char const*,int)

### SetIsAromatic(...) |
    SetIsAromatic( (Bond)arg1, (bool)arg2) -> None :

        C++ signature :
            void SetIsAromatic(RDKit::Bond {lvalue},bool)

### SetIsConjugated(...) |
    SetIsConjugated( (Bond)arg1, (bool)arg2) -> None :

        C++ signature :
            void SetIsConjugated(RDKit::Bond {lvalue},bool)

### SetProp(...) |
    SetProp( (Bond)self, (str)key, (str)val) -> None :
        Sets a bond property

          ARGUMENTS:
            - key: the name of the property to be set (a string).
            - value: the property value (a string).

        C++ signature :
            void SetProp(RDKit::Bond const*,char const*,std::string)

### SetStereo(...) |
    SetStereo( (Bond)arg1, (BondStereo)arg2) -> None :
        Set the stereo configuration of the bond as a BondStereo

        C++ signature :
            void SetStereo(RDKit::Bond {lvalue},RDKit::Bond::BondStereo)

### SetStereoAtoms(...) |
    SetStereoAtoms( (Bond)arg1, (int)arg2, (int)arg3) -> None :
        Set the indices of the atoms setting this bond's stereochemistry.

        C++ signature :
            void SetStereoAtoms(RDKit::Bond {lvalue},unsigned int,unsigned int)

### SetUnsignedProp(...) |
    SetUnsignedProp( (Bond)self, (str)key, (int)val) -> None :
        Sets a bond property

          ARGUMENTS:
            - key: the name of the property to be set (a string).
            - value: the property value (an int >= 0).

        C++ signature :
            void SetUnsignedProp(RDKit::Bond const*,char const*,unsigned int)

### __init__(...) (Constructor) |
    Raises an exception
    This class cannot be instantiated from Python
Overrides: object.__init__

### __reduce__(...) |
    helper for pickle
Overrides: object.__reduce__ (inherited documentation)