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object --+
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??.instance --+
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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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GetBeginAtom( (Bond)arg1) -> Atom :
Returns the bond's first atom.
C++ signature :
RDKit::Atom* GetBeginAtom(RDKit::Bond {lvalue})
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GetBeginAtomIdx( (Bond)arg1) -> int :
Returns the index of the bond's first atom.
C++ signature :
unsigned int GetBeginAtomIdx(RDKit::Bond {lvalue})
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GetBondDir( (Bond)arg1) -> BondDir :
Returns the type of the bond as a BondDir
C++ signature :
RDKit::Bond::BondDir GetBondDir(RDKit::Bond {lvalue})
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GetBondType( (Bond)arg1) -> BondType :
Returns the type of the bond as a BondType
C++ signature :
RDKit::Bond::BondType GetBondType(RDKit::Bond {lvalue})
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GetEndAtom( (Bond)arg1) -> Atom :
Returns the bond's second atom.
C++ signature :
RDKit::Atom* GetEndAtom(RDKit::Bond {lvalue})
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GetEndAtomIdx( (Bond)arg1) -> int :
Returns the index of the bond's first atom.
C++ signature :
unsigned int GetEndAtomIdx(RDKit::Bond {lvalue})
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GetIdx( (Bond)arg1) -> int :
Returns the bond's index (ordering in the molecule)
C++ signature :
unsigned int GetIdx(RDKit::Bond {lvalue})
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GetIsAromatic( (Bond)arg1) -> bool :
C++ signature :
bool GetIsAromatic(RDKit::Bond {lvalue})
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GetIsConjugated( (Bond)arg1) -> bool :
Returns whether or not the bond is considered to be conjugated.
C++ signature :
bool GetIsConjugated(RDKit::Bond {lvalue})
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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*)
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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)
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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*)
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GetSmarts( (Bond)bond) -> str :
returns the SMARTS (or SMILES) string for a Bond
C++ signature :
std::string GetSmarts(RDKit::Bond const*)
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GetStereo( (Bond)arg1) -> BondStereo :
Returns the CIP-classification of the bond as a BondStereo
C++ signature :
RDKit::Bond::BondStereo GetStereo(RDKit::Bond {lvalue})
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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*)
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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*)
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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*)
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HasQuery( (Bond)arg1) -> bool :
Returns whether or not the bond has an associated query
C++ signature :
bool HasQuery(RDKit::Bond {lvalue})
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IsInRing( (Bond)arg1) -> bool :
Returns whether or not the bond is in a ring of any size.
C++ signature :
bool IsInRing(RDKit::Bond const*)
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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)
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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*)
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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)
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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)
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SetIsAromatic( (Bond)arg1, (bool)arg2) -> None :
C++ signature :
void SetIsAromatic(RDKit::Bond {lvalue},bool)
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SetIsConjugated( (Bond)arg1, (bool)arg2) -> None :
C++ signature :
void SetIsConjugated(RDKit::Bond {lvalue},bool)
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Raises an exception This class cannot be instantiated from Python
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helper for pickle
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