AtomTyper.h File Reference

#include <vector>
#include <string>

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Namespaces
namespace	ForceFields
namespace	ForceFields::UFF
namespace	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
namespace	RDKit::UFF
namespace	RDKit::UFF::Tools
Typedefs
typedef std::vector< const ForceFields::UFF::AtomicParams * >	RDKit::UFF::AtomicParamVect
Functions
std::pair< AtomicParamVect, bool >	RDKit::UFF::getAtomTypes (const ROMol &mol, const std::string &paramData="")
void	RDKit::UFF::Tools::addAtomChargeFlags (const Atom *atom, std::string &atomKey, bool tolerateChargeMismatch=true)
std::string	RDKit::UFF::Tools::getAtomLabel (const Atom *atom)