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)
	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)
	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
	)

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.

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
	)

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.

Returns:

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

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