TorsionPreferences.h File Reference

#include <RDGeneral/export.h>
#include <vector>
#include <string>
#include <memory>
#include <boost/dynamic_bitset.hpp>

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Classes
struct	ForceFields::CrystalFF::ExpTorsionAngle
	A structure used to the experimental torsion patterns. More...
struct	ForceFields::CrystalFF::CrystalFFDetails

Namespaces
namespace	RDKit
	Std stuff.
namespace	ForceFields
namespace	ForceFields::CrystalFF

Functions
RDKIT_FORCEFIELDHELPERS_EXPORT void	ForceFields::CrystalFF::getExperimentalTorsions (const RDKit::ROMol &mol, CrystalFFDetails &details, bool useExpTorsions=false, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false)
	Get the experimental torsional angles in a molecule.
RDKIT_FORCEFIELDHELPERS_EXPORT void	ForceFields::CrystalFF::getExperimentalTorsions (const RDKit::ROMol &mol, CrystalFFDetails &details, std::vector< std::tuple< unsigned int, std::vector< unsigned int >, const ExpTorsionAngle * > > &torsionBonds, bool useExpTorsions=false, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.