OEIsRotor

class OEIsRotor : public OESystem::OEUnaryPredicate<OEChem::OEBondBase>

This class represents OEIsRotor functor that identifies rotatable bonds (OEBondBase).

See also

• rotatable bond

• OEGetRotatableBondCount function in OEMolProp TK

• Example programs molstats.py and rotorcount.py

The following methods are publicly inherited from OEUnaryPredicate:

operator()

CreateCopy

CreatePredicateCopy

The following methods are publicly inherited from OEUnaryFunction:

operator()

CreateCopy

Constructors

OEIsRotor(bool includeHydrogen=false)

Default and copy constructors.

operator()

bool operator()(const OEBondBase &bond) const

Returns true, if the OEBondBase.IsRotor method returns true for the given OEBondBase object.

CreateCopy

OESystem::OEUnaryFunction<OEChem::OEBondBase , bool> *CreateCopy() const

Deep copy constructor that returns a copy of the object. The memory for the returned OEIsRotor object is dynamically allocated and owned by the caller.