GRAIL/MoleculeFunctions.hpp File Reference

Declaration of functions that operate on Chem::Molecule instances. More...

#include "CDPL/GRAIL/APIPrefix.hpp"

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Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Chem
	Contains classes and functions related to chemistry.
	CDPL::GRAIL
	Contains classes and functions related to the GRAIL method [GRAIL].

Functions
CDPL_GRAIL_API void	CDPL::GRAIL::prepareForGRAILDescriptorCalculation (Chem::Molecule &mol, bool std_prot_state=false)

Detailed Description

Declaration of functions that operate on Chem::Molecule instances.