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(...) Returns the bond's first atom. |
GetBeginAtomIdx(...) Returns the index of the bond's first atom. |
GetBondDir(...) Returns the type of the bond as a BondDir... |
GetBondType(...) Returns the type of the bond as a BondType... |
GetEndAtom(...) Returns the bond's second atom. |
GetEndAtomIdx(...) Returns the index of the bond's first atom. |
GetIdx(...) Returns the bond's index (ordering in the molecule)... |
GetIsAromatic(...) C++ signature:... |
GetIsConjugated(...) Returns whether or not the bond is considered to be conjugated. |
GetOtherAtom(...) Given one of the bond's atoms, returns the other one. |
GetOtherAtomIdx(...) Given the index of one of the bond's atoms, returns the index of the other. |
GetProp(...) Returns the value of the property. |
GetSmarts(...) returns the SMARTS (or SMILES) string for a Bond... |
GetStereo(...) Returns the CIP-classification of the bond as a BondStereo... |
GetStereoAtoms(...) Returns the indices of the atoms setting this bond's stereochemistry. |
GetValenceContrib(...) Returns the contribution of the bond to the valence of an Atom. |
HasProp(...) Queries a Bond to see if a particular property has been assigned. |
HasQuery(...) Returns whether or not the bond has an associated query... |
IsInRing(...) Returns whether or not the bond is in a ring of any size. |
IsInRingSize(...) Returns whether or not the bond is in a ring of a particular size. |
Match(...) Returns whether or not this bond matches another Bond. |
SetBondDir(...) Set the type of the bond as a BondDir... |
SetBondType(...) Set the type of the bond as a BondType... |
SetIsAromatic(...) C++ signature:... |
SetIsConjugated(...) C++ signature:... |
__init__(...) Raises an exception... |
Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__getattribute__`, `__hash__`, `__reduce__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__str__`

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

Method Details | [hide private]

### GetBeginAtom(...) |
    Returns the bond's first atom.

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

### GetBeginAtomIdx(...) |
    Returns the index of the bond's first atom.

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

### GetBondDir(...) |
    Returns the type of the bond as a BondDir

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

### GetBondType(...) |
    Returns the type of the bond as a BondType

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

### GetEndAtom(...) |
    Returns the bond's second atom.

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

### GetEndAtomIdx(...) |
    Returns the index of the bond's first atom.

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

### GetIdx(...) |
    Returns the bond's index (ordering in the molecule)

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

### GetIsAromatic(...) |
    C++ signature:
    GetIsAromatic(RDKit::Bond {lvalue}) -> bool

### GetIsConjugated(...) |
    Returns whether or not the bond is considered to be conjugated.
    C++ signature:
        GetIsConjugated(RDKit::Bond {lvalue}) -> bool

### GetOtherAtom(...) |
    Given one of the bond's atoms, returns the other one.

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

### GetOtherAtomIdx(...) |
    Given the index of one of the bond's atoms, returns the
    index of the other.

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

### GetProp(...) |
    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:
        GetProp(RDKit::Bond const*, char const*) -> std::string

### GetSmarts(...) |
    returns the SMARTS (or SMILES) string for a Bond
    C++ signature:
        GetSmarts(RDKit::Bond const* bond) -> std::string

### GetStereo(...) |
    Returns the CIP-classification of the bond as a BondStereo

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

### GetStereoAtoms(...) |
    Returns the indices of the atoms setting this bond's stereochemistry.
    C++ signature:
        GetStereoAtoms(RDKit::Bond const*) -> std::vector<int, std::allocator<int> >

### GetValenceContrib(...) |
    Returns the contribution of the bond to the valence of an Atom.

      ARGUMENTS:

        - atom: the Atom to consider.

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

### HasProp(...) |
    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:
        HasProp(RDKit::Bond const*, char const*) -> int

### HasQuery(...) |
    Returns whether or not the bond has an associated query

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

### IsInRing(...) |
    Returns whether or not the bond is in a ring of any size.

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

### IsInRingSize(...) |
    Returns whether or not the bond is in a ring of a particular size.

      ARGUMENTS:
        - size: the ring size to look for

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

### Match(...) |
    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:
        Match(RDKit::Bond {lvalue}, RDKit::Bond const*) -> bool

### SetBondDir(...) |
    Set the type of the bond as a BondDir

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

### SetBondType(...) |
    Set the type of the bond as a BondType

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

### SetIsAromatic(...) |
    C++ signature:
    SetIsAromatic(RDKit::Bond {lvalue}, bool) -> void*

### SetIsConjugated(...) |
    C++ signature:
    SetIsConjugated(RDKit::Bond {lvalue}, bool) -> void*

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