Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Functions
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)
 
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.