Package Chem :: Module rdchem :: Class Bond
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Class Bond



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

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



Instance Methods [hide private]
 
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 :...
 
GetBondType(...)
GetBondType( (Bond)arg1) -> BondType :...
 
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 :...
 
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.
 
GetProp(...)
GetProp( (Bond)arg1, (str)arg2) -> str : Returns the value of the property.
 
GetSmarts(...)
GetSmarts( (Bond)bond) -> str :...
 
GetStereo(...)
GetStereo( (Bond)arg1) -> BondStereo :...
 
GetStereoAtoms(...)
GetStereoAtoms( (Bond)arg1) -> _vecti : Returns the indices of the atoms setting this bond's stereochemistry.
 
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 :...
 
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 :...
 
SetBondType(...)
SetBondType( (Bond)arg1, (BondType)arg2) -> None :...
 
SetIsAromatic(...)
SetIsAromatic( (Bond)arg1, (bool)arg2) -> None :...
 
SetIsConjugated(...)
SetIsConjugated( (Bond)arg1, (bool)arg2) -> None :...
 
__init__(...)
Raises an exception...
 
__reduce__(...)
helper for pickle

Inherited from unreachable.instance: __new__

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

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

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})

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})

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)

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 const*,char const*)

GetSmarts(...)

 

GetSmarts( (Bond)bond) -> str :
    returns the SMARTS (or SMILES) string for a Bond

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

GetStereo(...)

 

GetStereo( (Bond)arg1) -> BondStereo :
    Returns the CIP-classification 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*)

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)

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)

__init__(...)
(Constructor)

 
Raises an exception
This class cannot be instantiated from Python

Overrides: object.__init__

__reduce__(...)

 
helper for pickle

Overrides: object.__reduce__
(inherited documentation)