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

#include <cstddef>
#include <string>
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/MatchExpression.hpp"
#include "CDPL/Chem/MatchConstraintList.hpp"
#include "CDPL/Chem/FragmentList.hpp"
#include "CDPL/Math/VectorArray.hpp"

Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.

	CDPL::Chem
	Contains classes and functions related to chemistry.

Functions
CDPL_CHEM_API std::size_t	CDPL::Chem::getOrder (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::setOrder (Bond &bond, std::size_t order)

CDPL_CHEM_API void	CDPL::Chem::clearOrder (Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::hasOrder (const Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::getRingFlag (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::setRingFlag (Bond &bond, bool in_ring)

CDPL_CHEM_API void	CDPL::Chem::clearRingFlag (Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::hasRingFlag (const Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::isInFragmentOfSize (const Bond &bond, const FragmentList &frag_list, std::size_t size)

CDPL_CHEM_API std::size_t	CDPL::Chem::getSizeOfSmallestContainingFragment (const Bond &bond, const FragmentList &frag_list)

CDPL_CHEM_API std::size_t	CDPL::Chem::getSizeOfLargestContainingFragment (const Bond &bond, const FragmentList &frag_list)

CDPL_CHEM_API std::size_t	CDPL::Chem::getNumContainingFragments (const Bond &bond, const FragmentList &frag_list)

CDPL_CHEM_API void	CDPL::Chem::getContainingFragments (const Bond &bond, const FragmentList &frag_list, FragmentList &cont_frag_list, bool append=false)

CDPL_CHEM_API bool	CDPL::Chem::getAromaticityFlag (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::setAromaticityFlag (Bond &bond, bool aromatic)

CDPL_CHEM_API void	CDPL::Chem::clearAromaticityFlag (Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::hasAromaticityFlag (const Bond &bond)

CDPL_CHEM_API unsigned int	CDPL::Chem::get2DStereoFlag (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::set2DStereoFlag (Bond &bond, unsigned int flag)

CDPL_CHEM_API void	CDPL::Chem::clear2DStereoFlag (Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::has2DStereoFlag (const Bond &bond)

CDPL_CHEM_API unsigned int	CDPL::Chem::getCIPConfiguration (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::setCIPConfiguration (Bond &bond, unsigned int config)

CDPL_CHEM_API void	CDPL::Chem::clearCIPConfiguration (Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::hasCIPConfiguration (const Bond &bond)

CDPL_CHEM_API const StereoDescriptor &	CDPL::Chem::getStereoDescriptor (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::setStereoDescriptor (Bond &bond, const StereoDescriptor &descr)

CDPL_CHEM_API void	CDPL::Chem::clearStereoDescriptor (Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::hasStereoDescriptor (const Bond &bond)

CDPL_CHEM_API StereoDescriptor	CDPL::Chem::calcStereoDescriptor (const Bond &bond, const MolecularGraph &molgraph, std::size_t dim=1)

CDPL_CHEM_API unsigned int	CDPL::Chem::calcConfiguration (const Bond &bond, const MolecularGraph &molgraph, const StereoDescriptor &descr, const Math::Vector3DArray &coords)

CDPL_CHEM_API bool	CDPL::Chem::getStereoCenterFlag (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::setStereoCenterFlag (Bond &bond, bool is_center)

CDPL_CHEM_API void	CDPL::Chem::clearStereoCenterFlag (Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::hasStereoCenterFlag (const Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::isStereoCenter (const Bond &bond, const MolecularGraph &molgraph, bool check_asym=true, bool check_term_n=true, bool check_order=true, std::size_t min_ring_size=8)

CDPL_CHEM_API unsigned int	CDPL::Chem::getDirection (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::setDirection (Bond &bond, unsigned int dir)

CDPL_CHEM_API void	CDPL::Chem::clearDirection (Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::hasDirection (const Bond &bond)

CDPL_CHEM_API unsigned int	CDPL::Chem::getReactionCenterStatus (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::setReactionCenterStatus (Bond &bond, unsigned int status)

CDPL_CHEM_API void	CDPL::Chem::clearReactionCenterStatus (Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::hasReactionCenterStatus (const Bond &bond)

CDPL_CHEM_API const MatchConstraintList::SharedPointer &	CDPL::Chem::getMatchConstraints (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::setMatchConstraints (Bond &bond, const MatchConstraintList::SharedPointer &constr)

CDPL_CHEM_API void	CDPL::Chem::clearMatchConstraints (Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::hasMatchConstraints (const Bond &bond)

CDPL_CHEM_API const MatchExpression< Bond, MolecularGraph >::SharedPointer &	CDPL::Chem::getMatchExpression (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::setMatchExpression (Bond &bond, const MatchExpression< Bond, MolecularGraph >::SharedPointer &expr)

CDPL_CHEM_API void	CDPL::Chem::clearMatchExpression (Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::hasMatchExpression (const Bond &bond)

CDPL_CHEM_API MatchExpression< Bond, MolecularGraph >::SharedPointer	CDPL::Chem::generateMatchExpression (const Bond &bond, const MolecularGraph &molgraph)

CDPL_CHEM_API const std::string &	CDPL::Chem::getMatchExpressionString (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::setMatchExpressionString (Bond &bond, const std::string &expr_str)

CDPL_CHEM_API void	CDPL::Chem::clearMatchExpressionString (Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::hasMatchExpressionString (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::generateMatchExpressionString (const Bond &bond, const MolecularGraph &molgraph, std::string &str)

CDPL_CHEM_API unsigned int	CDPL::Chem::getSybylType (const Bond &bond)

CDPL_CHEM_API void	CDPL::Chem::setSybylType (Bond &bond, unsigned int type)

CDPL_CHEM_API void	CDPL::Chem::clearSybylType (Bond &bond)

CDPL_CHEM_API bool	CDPL::Chem::hasSybylType (const Bond &bond)

CDPL_CHEM_API unsigned int	CDPL::Chem::perceiveSybylType (const Bond &bond, const MolecularGraph &molgraph)

Detailed Description

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

Namespaces

Functions

Detailed Description