Chem/UtilityFunctions.hpp File Reference

Declaration of miscellaneous utility functions. More...

#include <cstddef>
#include <string>
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/Molecule.hpp"
#include "CDPL/Chem/FragmentList.hpp"
#include "CDPL/Util/BitSet.hpp"
#include "CDPL/Math/Vector.hpp"

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

Functions
CDPL_CHEM_API Molecule::SharedPointer	CDPL::Chem::parseSMARTS (const std::string &smarts, bool init_qry=true)
CDPL_CHEM_API bool	CDPL::Chem::parseSMARTS (const std::string &smarts, Molecule &mol, bool init_qry=true)
CDPL_CHEM_API Molecule::SharedPointer	CDPL::Chem::parseSMILES (const std::string &smiles)
CDPL_CHEM_API bool	CDPL::Chem::parseSMILES (const std::string &smiles, Molecule &mol)
CDPL_CHEM_API void	CDPL::Chem::extendBoundingBox (Math::Vector3D &min, Math::Vector3D &max, const Math::Vector3D &coords, bool reset=false)
CDPL_CHEM_API bool	CDPL::Chem::insideBoundingBox (const Math::Vector3D &min, const Math::Vector3D &max, const Math::Vector3D &coords)
CDPL_CHEM_API bool	CDPL::Chem::isAromatic (const Fragment &ring, const MolecularGraph &molgraph, const Util::BitSet &arom_bond_mask)
CDPL_CHEM_API bool	CDPL::Chem::isNotAromatic (const Fragment &ring, const MolecularGraph &molgraph)
CDPL_CHEM_API bool	CDPL::Chem::containsFragmentWithBond (const FragmentList &frag_list, const Bond &bond)
CDPL_CHEM_API bool	CDPL::Chem::containsFragmentWithMinSize (const FragmentList &frag_list, std::size_t min_size)
CDPL_CHEM_API bool	CDPL::Chem::atomTypesMatch (unsigned int qry_type, unsigned int tgt_type)
CDPL_CHEM_API unsigned int	CDPL::Chem::sybylToAtomType (unsigned int sybyl_type)
CDPL_CHEM_API const std::string &	CDPL::Chem::getSybylAtomTypeString (unsigned int sybyl_type)
CDPL_CHEM_API const std::string &	CDPL::Chem::getSybylBondTypeString (unsigned int sybyl_type)

Detailed Description

Declaration of miscellaneous utility functions.