RDKit::UFF Namespace Reference

Namespaces
namespace	Tools
Typedefs
typedef std::vector< const ForceFields::UFF::AtomicParams * >	AtomicParamVect
Functions
AtomicParamVect	getAtomTypes (const ROMol &mol, const std::string &paramData="")
ForceFields::ForceField *	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 *	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.

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Typedef Documentation

typedef std::vector< const ForceFields::UFF::AtomicParams * > RDKit::UFF::AtomicParamVect

Definition at line 22 of file AtomTyper.h.

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Function Documentation

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.

Parameters:

	mol	the molecule to use
	params	a vector with pointers to the ForceFields::UFF::AtomicParams structures to be used
	vdwThresh	the threshold to be used in adding van der Waals terms to the force field. Any non-bonded contact whose current distance is greater than vdwThresh * the minimum value for that contact will not be included.
	confId	the optional conformer id, if this isn't provided, the molecule's default confId will be used.
	ignoreInterfragInteractions	if true, nonbonded terms will not be added between fragments

Returns:

the new force field. The client is responsible for free'ing this.

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.

Parameters:

	mol	the molecule to use
	vdwThresh	the threshold to be used in adding van der Waals terms to the force field. Any non-bonded contact whose current distance is greater than vdwThresh * the minimum value for that contact will not be included.
	confId	the optional conformer id, if this isn't provided, the molecule's default confId will be used.
	ignoreInterfragInteractions	if true, nonbonded terms will not be added between fragments

Returns:

the new force field. The client is responsible for free'ing this.

AtomicParamVect RDKit::UFF::getAtomTypes	(	const ROMol &	mol,
		const std::string &	paramData = ""
	)