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object --+ | ??.instance --+ | Bond
The class to store Bonds. Note: unlike Atoms, is it currently impossible to construct Bonds from Python.
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Inherited from Inherited from |
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Inherited from |
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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( (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( (Bond)arg1) -> Atom : Returns the bond's first atom. C++ signature : RDKit::Atom* GetBeginAtom(RDKit::Bond {lvalue}) |
GetBeginAtomIdx( (Bond)arg1) -> int : Returns the index of the bond's first atom. C++ signature : unsigned int GetBeginAtomIdx(RDKit::Bond {lvalue}) |
GetBondDir( (Bond)arg1) -> BondDir : Returns the type of the bond as a BondDir C++ signature : RDKit::Bond::BondDir GetBondDir(RDKit::Bond {lvalue}) |
GetBondType( (Bond)arg1) -> BondType : Returns the type of the bond as a BondType C++ signature : RDKit::Bond::BondType GetBondType(RDKit::Bond {lvalue}) |
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( (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( (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( (Bond)arg1) -> Atom : Returns the bond's second atom. C++ signature : RDKit::Atom* GetEndAtom(RDKit::Bond {lvalue}) |
GetEndAtomIdx( (Bond)arg1) -> int : Returns the index of the bond's first atom. C++ signature : unsigned int GetEndAtomIdx(RDKit::Bond {lvalue}) |
GetIdx( (Bond)arg1) -> int : Returns the bond's index (ordering in the molecule) C++ signature : unsigned int GetIdx(RDKit::Bond {lvalue}) |
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( (Bond)arg1) -> bool : C++ signature : bool GetIsAromatic(RDKit::Bond {lvalue}) |
GetIsConjugated( (Bond)arg1) -> bool : Returns whether or not the bond is considered to be conjugated. C++ signature : bool GetIsConjugated(RDKit::Bond {lvalue}) |
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( (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( (Bond)arg1) -> Mol : Returns the Mol that owns this bond. C++ signature : RDKit::ROMol {lvalue} GetOwningMol(RDKit::Bond {lvalue}) |
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( (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( (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( (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( (Bond)arg1) -> BondStereo : Returns the CIP-classification of the bond as a BondStereo C++ signature : RDKit::Bond::BondStereo GetStereo(RDKit::Bond {lvalue}) |
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( (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( (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( (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( (Bond)arg1) -> bool : Returns whether or not the bond has an associated query C++ signature : bool HasQuery(RDKit::Bond {lvalue}) |
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( (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( (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( (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( (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( (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( (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( (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( (Bond)arg1, (bool)arg2) -> None : C++ signature : void SetIsAromatic(RDKit::Bond {lvalue},bool) |
SetIsConjugated( (Bond)arg1, (bool)arg2) -> None : C++ signature : void SetIsConjugated(RDKit::Bond {lvalue},bool) |
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( (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) |
Raises an exception This class cannot be instantiated from Python
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helper for pickle
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