#include <RDGeneral/export.h>
#include <vector>
#include <string>
#include <iostream>
#include <ForceField/MMFF/Params.h>
#include <cstdint>

Go to the source code of this file.

Classes
class	RDKit::MMFF::MMFFAtomProperties

class	RDKit::MMFF::MMFFMolProperties

Namespaces
namespace	RDKit
	Std stuff.

namespace	RDKit::MMFF

namespace	RDKit::MMFF::DefaultParameters

Typedefs
typedef boost::shared_ptr< MMFFAtomProperties >	RDKit::MMFF::MMFFAtomPropertiesPtr

Enumerations
enum	{ RDKit::MMFF::CONSTANT = 1 , RDKit::MMFF::DISTANCE = 2 }

enum	{ RDKit::MMFF::MMFF_VERBOSITY_NONE = 0 , RDKit::MMFF::MMFF_VERBOSITY_LOW = 1 , RDKit::MMFF::MMFF_VERBOSITY_HIGH = 2 }

Functions
RDKIT_FORCEFIELDHELPERS_EXPORT const ForceFields::MMFF::MMFFPropCollection *	RDKit::MMFF::DefaultParameters::getMMFFProp ()

RDKIT_FORCEFIELDHELPERS_EXPORT const ForceFields::MMFF::MMFFAromCollection *	RDKit::MMFF::DefaultParameters::getMMFFArom ()

RDKIT_FORCEFIELDHELPERS_EXPORT const ForceFields::MMFF::MMFFDefCollection *	RDKit::MMFF::DefaultParameters::getMMFFDef ()

RDKIT_FORCEFIELDHELPERS_EXPORT const ForceFields::MMFF::MMFFHerschbachLaurieCollection *	RDKit::MMFF::DefaultParameters::getMMFFHerschbachLaurie ()

RDKIT_FORCEFIELDHELPERS_EXPORT const ForceFields::MMFF::MMFFPBCICollection *	RDKit::MMFF::DefaultParameters::getMMFFPBCI ()

RDKIT_FORCEFIELDHELPERS_EXPORT const ForceFields::MMFF::MMFFAngleCollection *	RDKit::MMFF::DefaultParameters::getMMFFAngle ()

RDKIT_FORCEFIELDHELPERS_EXPORT const ForceFields::MMFF::MMFFStbnCollection *	RDKit::MMFF::DefaultParameters::getMMFFStbn ()

RDKIT_FORCEFIELDHELPERS_EXPORT const ForceFields::MMFF::MMFFDfsbCollection *	RDKit::MMFF::DefaultParameters::getMMFFDfsb ()

RDKIT_FORCEFIELDHELPERS_EXPORT const ForceFields::MMFF::MMFFTorCollection *	RDKit::MMFF::DefaultParameters::getMMFFTor (const bool isMMFFs)

RDKIT_FORCEFIELDHELPERS_EXPORT const ForceFields::MMFF::MMFFOopCollection *	RDKit::MMFF::DefaultParameters::getMMFFOop (const bool isMMFFs)

RDKIT_FORCEFIELDHELPERS_EXPORT const ForceFields::MMFF::MMFFVdWCollection *	RDKit::MMFF::DefaultParameters::getMMFFVdW ()

RDKIT_FORCEFIELDHELPERS_EXPORT unsigned int	RDKit::MMFF::isAngleInRingOfSize3or4 (const ROMol &mol, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3)

RDKIT_FORCEFIELDHELPERS_EXPORT unsigned int	RDKit::MMFF::isTorsionInRingOfSize4or5 (const ROMol &mol, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, const unsigned int idx4)

RDKIT_FORCEFIELDHELPERS_EXPORT bool	RDKit::MMFF::isRingAromatic (const ROMol &mol, const INT_VECT &ringIndxVect)

RDKIT_FORCEFIELDHELPERS_EXPORT bool	RDKit::MMFF::isAtomInAromaticRingOfSize (const Atom *atom, const unsigned int ringSize)

RDKIT_FORCEFIELDHELPERS_EXPORT bool	RDKit::MMFF::isAtomNOxide (const Atom *atom)

RDKIT_FORCEFIELDHELPERS_EXPORT bool	RDKit::MMFF::areAtomsInSameAromaticRing (const ROMol &mol, const unsigned int idx1, const unsigned int idx2)

RDKIT_FORCEFIELDHELPERS_EXPORT bool	RDKit::MMFF::areAtomsInSameRingOfSize (const ROMol &mol, const unsigned int ringSize, const unsigned int numAtoms,...)

RDKIT_FORCEFIELDHELPERS_EXPORT unsigned int	RDKit::MMFF::sanitizeMMFFMol (RWMol &mol)

RDKIT_FORCEFIELDHELPERS_EXPORT void	RDKit::MMFF::setMMFFAromaticity (RWMol &mol)

RDKIT_FORCEFIELDHELPERS_EXPORT unsigned int	RDKit::MMFF::getMMFFStretchBendType (const unsigned int angleType, const unsigned int bondType1, const unsigned int bondType2)

RDKIT_FORCEFIELDHELPERS_EXPORT unsigned int	RDKit::MMFF::getPeriodicTableRow (const int atomicNum)

RDKIT_FORCEFIELDHELPERS_EXPORT const ForceFields::MMFF::MMFFAngle *	RDKit::MMFF::getMMFFAngleBendEmpiricalRuleParams (const ROMol &mol, const ForceFields::MMFF::MMFFAngle oldMMFFAngleParams, const ForceFields::MMFF::MMFFProp mmffPropParamsCentralAtom, const ForceFields::MMFF::MMFFBond mmffBondParams1, const ForceFields::MMFF::MMFFBond mmffBondParams2, unsigned int idx1, unsigned int idx2, unsigned int idx3)

Classes

Namespaces

Typedefs

Enumerations

Functions