Chem.rdchem.Bond

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)