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