CDPL::Descr::CircularFingerprintGenerator::DefAtomIdentifierFunctor Class Reference

The functor for the generation of ECFP atom identifiers. More...

#include <CircularFingerprintGenerator.hpp>

Public Member Functions
	DefAtomIdentifierFunctor (unsigned int flags=DEF_ATOM_PROPERTY_FLAGS)
	Constructs the atom identifier functor object for the specified set of atomic properties. More...
std::uint64_t	operator() (const Chem::Atom &atom, const Chem::MolecularGraph &molgraph) const
	Generates an identifier for the argument atom. More...

Detailed Description

The functor for the generation of ECFP atom identifiers.

Constructor & Destructor Documentation

DefAtomIdentifierFunctor()

CDPL::Descr::CircularFingerprintGenerator::DefAtomIdentifierFunctor::DefAtomIdentifierFunctor ( unsigned int  flags = DEF_ATOM_PROPERTY_FLAGS )

inline

Constructs the atom identifier 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::VALENCE
• Chem::AtomPropertyFlag::HEAVY_BOND_COUNT
• Chem::AtomPropertyFlag::VALENCE
• Chem::AtomPropertyFlag::TOPOLOGY
• Chem::AtomPropertyFlag::FORMAL_CHARGE
• Chem::AtomPropertyFlag::AROMATICITY

Parameters

flags

Specifies the set of considered atomic properties.

Member Function Documentation

operator()()

std::uint64_t CDPL::Descr::CircularFingerprintGenerator::DefAtomIdentifierFunctor::operator()	(	const Chem::Atom &	atom,
		const Chem::MolecularGraph &	molgraph
	)		const

Generates an identifier for the argument atom.

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

Parameters

atom	The atom for which to generate the identifier.
molgraph	The parent molecular graph of the atom.

Returns

The generated atom identifier. \

---

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

• CircularFingerprintGenerator.hpp