RDKit::UFF::Tools Namespace Reference

Functions
void	addAtomChargeFlags (const Atom *atom, std::string &atomKey, bool tolerateChargeMismatch=true)
std::string	getAtomLabel (const Atom *atom)
void	addBonds (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field)
boost::shared_array< int >	buildNeighborMatrix (const ROMol &mol)
void	addAngles (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field, boost::shared_array< int > neighborMatrix)
void	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	addTorsions (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field, std::string torsionBondSmarts="[!$(*#*)&!D1]~[!$(*#*)&!D1]")

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Function Documentation

void RDKit::UFF::Tools::addAngles	(	const ROMol &	mol,
		const AtomicParamVect &	params,
		ForceFields::ForceField *	field,
		boost::shared_array< int >	neighborMatrix
	)

void RDKit::UFF::Tools::addAtomChargeFlags	(	const Atom *	atom,
		std::string &	atomKey,
		bool	tolerateChargeMismatch = true
	)

void RDKit::UFF::Tools::addBonds	(	const ROMol &	mol,
		const AtomicParamVect &	params,
		ForceFields::ForceField *	field
	)

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]"
	)

boost::shared_array<int> RDKit::UFF::Tools::buildNeighborMatrix

(

const ROMol &

mol

)

std::string RDKit::UFF::Tools::getAtomLabel

(

const Atom *

atom

)