Descr/MolecularGraphFunctions.hpp File Reference

Declaration of functions that operate on Chem::MolecularGraph instances. More...

#include <cstddef>
#include "CDPL/Descr/APIPrefix.hpp"

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Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Chem
	Contains classes and functions related to chemistry.
	CDPL::Descr
	Contains classes and functions related to the generation and processing of pharmacophore and molecule descriptors.

Functions
CDPL_DESCR_API std::size_t	CDPL::Descr::calcTopologicalRadius (const Chem::MolecularGraph &molgraph)
CDPL_DESCR_API std::size_t	CDPL::Descr::calcTopologicalDiameter (const Chem::MolecularGraph &molgraph)
CDPL_DESCR_API double	CDPL::Descr::calcRingComplexity (const Chem::MolecularGraph &molgraph)
CDPL_DESCR_API double	CDPL::Descr::calcMolecularComplexity (const Chem::MolecularGraph &molgraph)
CDPL_DESCR_API double	CDPL::Descr::calcKierShape1 (const Chem::MolecularGraph &molgraph)
CDPL_DESCR_API double	CDPL::Descr::calcKierShape2 (const Chem::MolecularGraph &molgraph)
CDPL_DESCR_API double	CDPL::Descr::calcKierShape3 (const Chem::MolecularGraph &molgraph)
CDPL_DESCR_API std::size_t	CDPL::Descr::calcWienerIndex (const Chem::MolecularGraph &molgraph)
CDPL_DESCR_API double	CDPL::Descr::calcRandicIndex (const Chem::MolecularGraph &molgraph)
CDPL_DESCR_API std::size_t	CDPL::Descr::calcZagrebIndex1 (const Chem::MolecularGraph &molgraph)
CDPL_DESCR_API std::size_t	CDPL::Descr::calcZagrebIndex2 (const Chem::MolecularGraph &molgraph)
CDPL_DESCR_API std::size_t	CDPL::Descr::calcTotalWalkCount (const Chem::MolecularGraph &molgraph)

Detailed Description

Declaration of functions that operate on Chem::MolecularGraph instances.