11 #ifndef _RD_UFFATOMTYPER_H__ 12 #define _RD_UFFATOMTYPER_H__ 36 unsigned int idx2,
unsigned int idx3,
39 unsigned int idx3,
unsigned int idx4,
42 unsigned int idx2,
unsigned int idx3,
51 bool tolerateChargeMismatch =
true);
class to store atomic parameters for the Universal Force Field
RDKIT_FORCEFIELDHELPERS_EXPORT bool getUFFVdWParams(const ROMol &mol, unsigned int idx1, unsigned int idx2, ForceFields::UFF::UFFVdW &uffVdWParams)
RDKIT_FORCEFIELDHELPERS_EXPORT bool getUFFAngleBendParams(const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3, ForceFields::UFF::UFFAngle &uffAngleBendParams)
RDKIT_FORCEFIELDHELPERS_EXPORT bool getUFFInversionParams(const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, ForceFields::UFF::UFFInv &uffInversionParams)
RDKIT_FORCEFIELDHELPERS_EXPORT bool getUFFBondStretchParams(const ROMol &mol, unsigned int idx1, unsigned int idx2, ForceFields::UFF::UFFBond &uffBondStretchParams)
RDKIT_FORCEFIELDHELPERS_EXPORT bool getUFFTorsionParams(const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, ForceFields::UFF::UFFTor &uffTorsionParams)
RDKIT_FORCEFIELDHELPERS_EXPORT std::pair< AtomicParamVect, bool > getAtomTypes(const ROMol &mol, const std::string ¶mData="")
class to store UFF parameters for van der Waals interactions
class to store UFF parameters for bond stretching
std::vector< const ForceFields::UFF::AtomicParams * > AtomicParamVect
class to store UFF parameters for angle bending
class to store UFF parameters for inversions
#define RDKIT_FORCEFIELDHELPERS_EXPORT
class to store UFF parameters for torsions
The class for representing atoms.