Chem/MoleculeFunctions.hpp File Reference

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

#include <cstddef>
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/AtomPredicate.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"

Go to the source code of this file.

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

Functions
CDPL_CHEM_API bool	CDPL::Chem::makeHydrogenDeplete (Molecule &mol, bool corr_impl_h_count=true)
	Removes all explicit hydrogen atoms from the molecule mol. More...
CDPL_CHEM_API bool	CDPL::Chem::makeOrdinaryHydrogenDeplete (Molecule &mol, unsigned int flags, bool corr_impl_h_count=true)
	Removes all explicit ordinary hydrogen atoms from the molecule mol. More...
CDPL_CHEM_API bool	CDPL::Chem::makeHydrogenComplete (Molecule &mol, bool corr_impl_h_count=true)
	Converts all implicit hydrogens of the molecule mol to explicit hydrogen atoms. More...
CDPL_CHEM_API void	CDPL::Chem::connectAtoms (Molecule &mol, double dist_tol=0.3, std::size_t atom_idx_offs=0)
CDPL_CHEM_API void	CDPL::Chem::connectAtoms (Molecule &mol, const Atom3DCoordinatesFunction &coords_func, double dist_tol=0.3, std::size_t atom_idx_offs=0)
CDPL_CHEM_API void	CDPL::Chem::removeAtomsIf (Molecule &mol, const AtomPredicate &pred)
CDPL_CHEM_API void	CDPL::Chem::removeAtomsIfNot (Molecule &mol, const AtomPredicate &pred)

Detailed Description

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