Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Functions
ForceField/MolecularGraphFunctions.hpp File Reference

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

#include "CDPL/ForceField/APIPrefix.hpp"
#include "CDPL/Chem/FragmentList.hpp"

Go to the source code of this file.

Namespaces

 CDPL
 The namespace of the Chemical Data Processing Library.
 
 CDPL::ForceField
 Contains classes and functions related to molecular force fields.
 

Functions

CDPL_FORCEFIELD_API const Chem::FragmentList::SharedPointer & CDPL::ForceField::getMMFF94AromaticRings (const Chem::MolecularGraph &molgraph)
 
CDPL_FORCEFIELD_API void CDPL::ForceField::setMMFF94AromaticRings (Chem::MolecularGraph &molgraph, const Chem::FragmentList::SharedPointer &rings)
 
CDPL_FORCEFIELD_API void CDPL::ForceField::clearMMFF94AromaticRings (Chem::MolecularGraph &molgraph)
 
CDPL_FORCEFIELD_API bool CDPL::ForceField::hasMMFF94AromaticRings (const Chem::MolecularGraph &molgraph)
 
CDPL_FORCEFIELD_API Chem::FragmentList::SharedPointer CDPL::ForceField::perceiveMMFF94AromaticRings (const Chem::MolecularGraph &molgraph)
 
CDPL_FORCEFIELD_API Chem::FragmentList::SharedPointer CDPL::ForceField::perceiveMMFF94AromaticRings (Chem::MolecularGraph &molgraph, bool overwrite)
 
CDPL_FORCEFIELD_API void CDPL::ForceField::assignMMFF94AtomTypes (Chem::MolecularGraph &molgraph, bool strict, bool overwrite)
 
CDPL_FORCEFIELD_API void CDPL::ForceField::assignMMFF94BondTypeIndices (Chem::MolecularGraph &molgraph, bool strict, bool overwrite)
 
CDPL_FORCEFIELD_API void CDPL::ForceField::calcMMFF94AtomCharges (Chem::MolecularGraph &molgraph, bool strict, bool overwrite)
 
CDPL_FORCEFIELD_API void CDPL::ForceField::assignUFFAtomTypes (Chem::MolecularGraph &molgraph, bool overwrite)
 

Detailed Description

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