Descr/MolecularGraphFunctions.hpp File Reference

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

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

Go to the source code of this file.

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)
	Calculates the topological radius (minimum atom eccentricity) of molgraph. More...
CDPL_DESCR_API std::size_t	CDPL::Descr::calcTopologicalDiameter (const Chem::MolecularGraph &molgraph)
	Calculates the topological diameter (maximum atom-pair topological distance) of molgraph. More...
CDPL_DESCR_API double	CDPL::Descr::calcRingComplexity (const Chem::MolecularGraph &molgraph)
	Calculates the ring complexity of molgraph. More...
CDPL_DESCR_API double	CDPL::Descr::calcMolecularComplexity (const Chem::MolecularGraph &molgraph)
	Calculates the molecular complexity of molgraph (Hendrickson, Huang and Toczko). More...
CDPL_DESCR_API double	CDPL::Descr::calcKierShape1 (const Chem::MolecularGraph &molgraph)
	Calculates the first Kier shape index ( \( \kappa_1 \)) of molgraph. More...
CDPL_DESCR_API double	CDPL::Descr::calcKierShape2 (const Chem::MolecularGraph &molgraph)
	Calculates the second Kier shape index ( \( \kappa_2 \)) of molgraph. More...
CDPL_DESCR_API double	CDPL::Descr::calcKierShape3 (const Chem::MolecularGraph &molgraph)
	Calculates the third Kier shape index ( \( \kappa_3 \)) of molgraph. More...
CDPL_DESCR_API std::size_t	CDPL::Descr::calcWienerIndex (const Chem::MolecularGraph &molgraph)
	Calculates the Wiener index of molgraph. More...
CDPL_DESCR_API double	CDPL::Descr::calcRandicIndex (const Chem::MolecularGraph &molgraph)
	Calculates the Randic connectivity index of molgraph. More...
CDPL_DESCR_API std::size_t	CDPL::Descr::calcZagrebIndex1 (const Chem::MolecularGraph &molgraph)
	Calculates the first Zagreb index ( \( M_1 \)) of molgraph. More...
CDPL_DESCR_API std::size_t	CDPL::Descr::calcZagrebIndex2 (const Chem::MolecularGraph &molgraph)
	Calculates the second Zagreb index ( \( M_2 \)) of molgraph. More...
CDPL_DESCR_API std::size_t	CDPL::Descr::calcTotalWalkCount (const Chem::MolecularGraph &molgraph)
	Calculates the total walk count of molgraph. More...

Detailed Description

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