CDPL::ForceField::MMFF94BondTyper Class Reference

#include <MMFF94BondTyper.hpp>

Public Member Functions
	MMFF94BondTyper ()
	MMFF94BondTyper (const Chem::MolecularGraph &molgraph, Util::UIArray &types, bool strict)
void	setAtomTypePropertyTable (const MMFF94AtomTypePropertyTable::SharedPointer &table)
void	setAromaticRingSetFunction (const MMFF94RingSetFunction &func)
void	setAtomTypeFunction (const MMFF94NumericAtomTypeFunction &func)
void	perceiveTypes (const Chem::MolecularGraph &molgraph, Util::UIArray &types, bool strict)
	Determines MMFF94 bond type indicies for the bonds of a molecular graph. More...

Constructor & Destructor Documentation

MMFF94BondTyper() [1/2]

CDPL::ForceField::MMFF94BondTyper::MMFF94BondTyper

(

)

MMFF94BondTyper() [2/2]

CDPL::ForceField::MMFF94BondTyper::MMFF94BondTyper	(	const Chem::MolecularGraph &	molgraph,
		Util::UIArray &	types,
		bool	strict
	)

Member Function Documentation

setAtomTypePropertyTable()

void CDPL::ForceField::MMFF94BondTyper::setAtomTypePropertyTable

(

const MMFF94AtomTypePropertyTable::SharedPointer &

table

)

setAromaticRingSetFunction()

void CDPL::ForceField::MMFF94BondTyper::setAromaticRingSetFunction

(

const MMFF94RingSetFunction &

func

)

setAtomTypeFunction()

void CDPL::ForceField::MMFF94BondTyper::setAtomTypeFunction

(

const MMFF94NumericAtomTypeFunction &

func

)

perceiveTypes()

void CDPL::ForceField::MMFF94BondTyper::perceiveTypes	(	const Chem::MolecularGraph &	molgraph,
		Util::UIArray &	types,
		bool	strict
	)

Determines MMFF94 bond type indicies for the bonds of a molecular graph.

Specifically, an nonstandard bond type index of "1" is assigned whenever a single bond (formal bond order 1) is found a) between non-aromatic atoms i and j of types I and J for which "sbmb" entries in of "1" appear in the "MMFFPROP.PAR" file or b) between aromatic atoms belonging to different aromatic rings (as in the case of the central C-C bond in biphenyl).

Parameters

molgraph	The molecular graph for which to assign bond type indices
types	The output array storing the determined bond type indices.
strict	If true, strict parameterization will be peformed that might fail.

---

The documentation for this class was generated from the following file:

• MMFF94BondTyper.hpp