Builder.h File Reference

#include <RDGeneral/export.h>
#include <vector>
#include <string>
#include <boost/shared_array.hpp>
#include <boost/scoped_ptr.hpp>
#include <tuple>
#include <cstdint>

Go to the source code of this file.

Classes
class	RDKit::MMFF::Tools::DefaultTorsionBondSmarts

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

Enumerations
enum	{ RDKit::MMFF::Tools::RELATION_1_2 = 0 , RDKit::MMFF::Tools::RELATION_1_3 = 1 , RDKit::MMFF::Tools::RELATION_1_4 = 2 , RDKit::MMFF::Tools::RELATION_1_X = 3 }

Functions
RDKIT_FORCEFIELDHELPERS_EXPORT ForceFields::ForceField *	RDKit::MMFF::constructForceField (ROMol &mol, double nonBondedThresh=100.0, int confId=-1, bool ignoreInterfragInteractions=true)
	Builds and returns a MMFF force field for a molecule.
RDKIT_FORCEFIELDHELPERS_EXPORT ForceFields::ForceField *	RDKit::MMFF::constructForceField (ROMol &mol, MMFFMolProperties *mmffMolProperties, double nonBondedThresh=100.0, int confId=-1, bool ignoreInterfragInteractions=true)
	Builds and returns a MMFF force field for a molecule.
RDKIT_FORCEFIELDHELPERS_EXPORT unsigned int	RDKit::MMFF::Tools::twoBitCellPos (unsigned int nAtoms, int i, int j)
RDKIT_FORCEFIELDHELPERS_EXPORT void	RDKit::MMFF::Tools::setTwoBitCell (boost::shared_array< std::uint8_t > &res, unsigned int pos, std::uint8_t value)
RDKIT_FORCEFIELDHELPERS_EXPORT std::uint8_t	RDKit::MMFF::Tools::getTwoBitCell (boost::shared_array< std::uint8_t > &res, unsigned int pos)
RDKIT_FORCEFIELDHELPERS_EXPORT boost::shared_array< std::uint8_t >	RDKit::MMFF::Tools::buildNeighborMatrix (const ROMol &mol)
RDKIT_FORCEFIELDHELPERS_EXPORT void	RDKit::MMFF::Tools::addBonds (const ROMol &mol, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field)
RDKIT_FORCEFIELDHELPERS_EXPORT void	RDKit::MMFF::Tools::addAngles (const ROMol &mol, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field)
RDKIT_FORCEFIELDHELPERS_EXPORT void	RDKit::MMFF::Tools::addStretchBend (const ROMol &mol, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field)
RDKIT_FORCEFIELDHELPERS_EXPORT void	RDKit::MMFF::Tools::addOop (const ROMol &mol, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field)
RDKIT_FORCEFIELDHELPERS_EXPORT void	RDKit::MMFF::Tools::addTorsions (const ROMol &mol, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field, const std::string &torsionBondSmarts=DefaultTorsionBondSmarts::string())
RDKIT_FORCEFIELDHELPERS_EXPORT void	RDKit::MMFF::Tools::addVdW (const ROMol &mol, int confId, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field, boost::shared_array< std::uint8_t > neighborMatrix, double nonBondedThresh=100.0, bool ignoreInterfragInteractions=true)
RDKIT_FORCEFIELDHELPERS_EXPORT void	RDKit::MMFF::Tools::addEle (const ROMol &mol, int confId, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field, boost::shared_array< std::uint8_t > neighborMatrix, double nonBondedThresh=100.0, bool ignoreInterfragInteractions=true)