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

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) -> _vectNSt7__cxx1112basic_stringIcSt11char_traitsIcESaIcEEE : Returns a list of the properties set on the Bond.

GetPropsAsDict(...)
GetPropsAsDict( (Bond)self) -> 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 CIP-classification 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

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

__init__(...)
Raises an exception...

__reduce__(...)

Inherited from unreachable.instance: __new__

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::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > 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::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetProp(RDKit::Bond*,char const*)

GetPropNames(...)


GetPropNames( (Bond)self) -> _vectNSt7__cxx1112basic_stringIcSt11char_traitsIcESaIcEEE :
    Returns a list of the properties set on the Bond.
    
    

    C++ signature :
        std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > GetPropNames(RDKit::Bond {lvalue})

GetPropsAsDict(...)


GetPropsAsDict( (Bond)self) -> 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)

GetSmarts(...)


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

    C++ signature :
        std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetSmarts(RDKit::Bond const* [,bool=False])

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*)

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::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

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(...)

Overrides: object.__reduce__: (inherited documentation)