CDPL::Descr::PathFingerprintGenerator::DefAtomDescriptorFunctor Class Reference

The default functor for the generation of atom descriptors. More...

#include <PathFingerprintGenerator.hpp>

Public Member Functions
	DefAtomDescriptorFunctor (unsigned int flags=DEF_ATOM_PROPERTY_FLAGS)
	Constructs the atom descriptor functor object for the specified set of atomic properties. More...
std::uint64_t	operator() (const Chem::Atom &atom) const
	Generates a descriptor for the argument atom. More...

Detailed Description

The default functor for the generation of atom descriptors.

Constructor & Destructor Documentation

DefAtomDescriptorFunctor()

CDPL::Descr::PathFingerprintGenerator::DefAtomDescriptorFunctor::DefAtomDescriptorFunctor ( unsigned int  flags = DEF_ATOM_PROPERTY_FLAGS )

inline

Constructs the atom descriptor functor object for the specified set of atomic properties.

The flags argument is an OR combination of the constants defined in namespace Chem::AtomPropertyFlag. Supported property flags are:

• Chem::AtomPropertyFlag::TYPE
• Chem::AtomPropertyFlag::ISOTOPE
• Chem::AtomPropertyFlag::AROMATICITY
• and Chem::AtomPropertyFlag::FORMAL_CHARGE

Parameters

flags

Specifies the set of considered atomic properties.

Member Function Documentation

operator()()

std::uint64_t CDPL::Descr::PathFingerprintGenerator::DefAtomDescriptorFunctor::operator()

(

const Chem::Atom &

atom

)

const

Generates a descriptor for the argument atom.

The generated descriptor depends on the set of considered atomic properties that has been specified in the constructor.

Parameters

atom	The atom for which to generate the descriptor.

Returns

The generated atom descriptor.

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The documentation for this class was generated from the following file:

• PathFingerprintGenerator.hpp