Chemical Data Processing Library C++ API - Version 1.1.1
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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... | |
The functor for the generation of ECFP atom identifiers.
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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:
flags | Specifies the set of considered atomic properties. |
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.
atom | The atom for which to generate the identifier. |
molgraph | The parent molecular graph of the atom. |