AtomTyper.h File Reference

#include <RDGeneral/export.h>
#include <vector>
#include <string>
#include <ForceField/UFF/Params.h>

Go to the source code of this file.

Namespaces
namespace	ForceFields
namespace	ForceFields::UFF
namespace	RDKit
	Std stuff.
namespace	RDKit::UFF
namespace	RDKit::UFF::Tools

Typedefs
typedef std::vector< const ForceFields::UFF::AtomicParams * >	RDKit::UFF::AtomicParamVect

Functions
RDKIT_FORCEFIELDHELPERS_EXPORT std::pair< AtomicParamVect, bool >	RDKit::UFF::getAtomTypes (const ROMol &mol, const std::string &paramData="")
RDKIT_FORCEFIELDHELPERS_EXPORT bool	RDKit::UFF::getUFFBondStretchParams (const ROMol &mol, unsigned int idx1, unsigned int idx2, ForceFields::UFF::UFFBond &uffBondStretchParams)
RDKIT_FORCEFIELDHELPERS_EXPORT bool	RDKit::UFF::getUFFAngleBendParams (const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3, ForceFields::UFF::UFFAngle &uffAngleBendParams)
RDKIT_FORCEFIELDHELPERS_EXPORT bool	RDKit::UFF::getUFFTorsionParams (const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, ForceFields::UFF::UFFTor &uffTorsionParams)
RDKIT_FORCEFIELDHELPERS_EXPORT bool	RDKit::UFF::getUFFInversionParams (const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, ForceFields::UFF::UFFInv &uffInversionParams)
RDKIT_FORCEFIELDHELPERS_EXPORT bool	RDKit::UFF::getUFFVdWParams (const ROMol &mol, unsigned int idx1, unsigned int idx2, ForceFields::UFF::UFFVdW &uffVdWParams)
RDKIT_FORCEFIELDHELPERS_EXPORT void	RDKit::UFF::Tools::addAtomChargeFlags (const Atom *atom, std::string &atomKey, bool tolerateChargeMismatch=true)
RDKIT_FORCEFIELDHELPERS_EXPORT std::string	RDKit::UFF::Tools::getAtomLabel (const Atom *atom)