Builder.h File Reference

#include <vector>
#include <string>

Go to the source code of this file.

Namespaces
namespace	ForceFields
namespace	ForceFields::UFF
namespace	RDKit
namespace	RDKit::UFF
namespace	RDKit::UFF::Tools
Functions
ForceFields::ForceField *	RDKit::UFF::constructForceField (ROMol &mol, double vdwThresh=100.0, int confId=-1, bool ignoreInterfragInteractions=true)
	Builds and returns a UFF force field for a molecule.
ForceFields::ForceField *	RDKit::UFF::constructForceField (ROMol &mol, const AtomicParamVect &params, double vdwThresh=100.0, int confId=-1, bool ignoreInterfragInteractions=true)
	Builds and returns a UFF force field for a molecule.
void	RDKit::UFF::Tools::addBonds (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field)
int *	RDKit::UFF::Tools::buildNeighborMatrix (const ROMol &mol)
void	RDKit::UFF::Tools::addAngles (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field, int *neighborMatrix)
void	RDKit::UFF::Tools::addNonbonded (const ROMol &mol, int confId, const AtomicParamVect &params, ForceFields::ForceField *field, int *neighborMatrix, double vdwThresh=100.0, bool ignoreInterfragInteractions=true)
void	RDKit::UFF::Tools::addTorsions (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field, std::string torsionBondSmarts="[!$(*#*)&!D1]~[!$(*#*)&!D1]")