Builder.h File Reference

#include <vector>
#include <string>
#include <boost/shared_array.hpp>

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Namespaces
namespace	ForceFields
namespace	ForceFields::UFF
namespace	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
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)
boost::shared_array< int >	RDKit::UFF::Tools::buildNeighborMatrix (const ROMol &mol)
void	RDKit::UFF::Tools::addAngles (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field, boost::shared_array< int > neighborMatrix)
void	RDKit::UFF::Tools::addNonbonded (const ROMol &mol, int confId, const AtomicParamVect &params, ForceFields::ForceField *field, boost::shared_array< 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]")