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

#include <cstddef>
#include <cstdint>
#include <ctime>
#include <string>
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/Molecule.hpp"
#include "CDPL/Chem/MatchExpression.hpp"
#include "CDPL/Chem/MatchConstraintList.hpp"
#include "CDPL/Chem/FragmentList.hpp"
#include "CDPL/Chem/AtomMapping.hpp"
#include "CDPL/Chem/StringDataBlock.hpp"
#include "CDPL/Chem/ReactionRole.hpp"
#include "CDPL/Chem/AtomPropertyFlag.hpp"
#include "CDPL/Chem/BondPropertyFlag.hpp"

Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.

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

Functions
CDPL_CHEM_API const std::string &	CDPL::Chem::getName (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setName (Reaction &rxn, const std::string &name)

CDPL_CHEM_API void	CDPL::Chem::clearName (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasName (const Reaction &rxn)

CDPL_CHEM_API std::time_t	CDPL::Chem::getTimestamp (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setTimestamp (Reaction &rxn, std::time_t time)

CDPL_CHEM_API void	CDPL::Chem::clearTimestamp (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasTimestamp (const Reaction &rxn)

CDPL_CHEM_API const std::string &	CDPL::Chem::getComment (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setComment (Reaction &rxn, const std::string &comment)

CDPL_CHEM_API void	CDPL::Chem::clearComment (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasComment (const Reaction &rxn)

CDPL_CHEM_API const MatchExpression< Reaction >::SharedPointer &	CDPL::Chem::getMatchExpression (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setMatchExpression (Reaction &rxn, const MatchExpression< Reaction >::SharedPointer &expr)

CDPL_CHEM_API void	CDPL::Chem::clearMatchExpression (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasMatchExpression (const Reaction &rxn)

CDPL_CHEM_API MatchExpression< Reaction >::SharedPointer	CDPL::Chem::generateMatchExpression (const Reaction &rxn)

CDPL_CHEM_API MatchExpression< Reaction >::SharedPointer	CDPL::Chem::generateMatchExpression (Reaction &rxn, bool overwrite)

CDPL_CHEM_API const MatchConstraintList::SharedPointer &	CDPL::Chem::getMatchConstraints (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setMatchConstraints (Reaction &rxn, const MatchConstraintList::SharedPointer &constr)

CDPL_CHEM_API void	CDPL::Chem::clearMatchConstraints (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasMatchConstraints (const Reaction &rxn)

CDPL_CHEM_API const FragmentList::SharedPointer &	CDPL::Chem::getComponentGroups (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setComponentGroups (Reaction &rxn, const FragmentList::SharedPointer &comp_groups)

CDPL_CHEM_API void	CDPL::Chem::clearComponentGroups (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasComponentGroups (const Reaction &rxn)

CDPL_CHEM_API FragmentList::SharedPointer	CDPL::Chem::perceiveComponentGroups (const Reaction &rxn)

CDPL_CHEM_API FragmentList::SharedPointer	CDPL::Chem::perceiveComponentGroups (Reaction &rxn, bool overwrite)

CDPL_CHEM_API const AtomMapping::SharedPointer &	CDPL::Chem::getAtomMapping (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setAtomMapping (Reaction &rxn, const AtomMapping::SharedPointer &mapping)

CDPL_CHEM_API void	CDPL::Chem::clearAtomMapping (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasAtomMapping (const Reaction &rxn)

CDPL_CHEM_API AtomMapping::SharedPointer	CDPL::Chem::perceiveAtomMapping (const Reaction &rxn)

CDPL_CHEM_API AtomMapping::SharedPointer	CDPL::Chem::perceiveAtomMapping (Reaction &rxn, bool overwrite)

CDPL_CHEM_API bool	CDPL::Chem::generateSMILES (const Reaction &rxn, std::string &smiles, bool canonical=false, bool ord_h_deplete=true, unsigned int atom_flags=AtomPropertyFlag::DEFAULT, unsigned int bond_flags=BondPropertyFlag::DEFAULT)

CDPL_CHEM_API std::uint64_t	CDPL::Chem::calcHashCode (const Reaction &rxn, unsigned int role_mask=ReactionRole::ALL, unsigned int atom_flags=AtomPropertyFlag::DEFAULT, unsigned int bond_flags=BondPropertyFlag::DEFAULT, bool ord_h_deplete=true)

CDPL_CHEM_API const std::string &	CDPL::Chem::getMDLUserInitials (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setMDLUserInitials (Reaction &rxn, const std::string &initials)

CDPL_CHEM_API void	CDPL::Chem::clearMDLUserInitials (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasMDLUserInitials (const Reaction &rxn)

CDPL_CHEM_API const std::string &	CDPL::Chem::getMDLProgramName (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setMDLProgramName (Reaction &rxn, const std::string &name)

CDPL_CHEM_API void	CDPL::Chem::clearMDLProgramName (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasMDLProgramName (const Reaction &rxn)

CDPL_CHEM_API std::size_t	CDPL::Chem::getMDLRegistryNumber (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setMDLRegistryNumber (Reaction &rxn, std::size_t reg_no)

CDPL_CHEM_API void	CDPL::Chem::clearMDLRegistryNumber (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasMDLRegistryNumber (const Reaction &rxn)

CDPL_CHEM_API const StringDataBlock::SharedPointer &	CDPL::Chem::getReactionData (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setReactionData (Reaction &rxn, const StringDataBlock::SharedPointer &data)

CDPL_CHEM_API void	CDPL::Chem::clearReactionData (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasReactionData (const Reaction &rxn)

CDPL_CHEM_API const Molecule::SharedPointer &	CDPL::Chem::getMDLMoleculeRecord (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setMDLMoleculeRecord (Reaction &rxn, const Molecule::SharedPointer &mol_rec)

CDPL_CHEM_API void	CDPL::Chem::clearMDLMoleculeRecord (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasMDLMoleculeRecord (const Reaction &rxn)

CDPL_CHEM_API const std::string &	CDPL::Chem::getMDLInternalRegistryNumber (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setMDLInternalRegistryNumber (Reaction &rxn, const std::string &reg_no)

CDPL_CHEM_API void	CDPL::Chem::clearMDLInternalRegistryNumber (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasMDLInternalRegistryNumber (const Reaction &rxn)

CDPL_CHEM_API const std::string &	CDPL::Chem::getMDLExternalRegistryNumber (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setMDLExternalRegistryNumber (Reaction &rxn, const std::string &reg_no)

CDPL_CHEM_API void	CDPL::Chem::clearMDLExternalRegistryNumber (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasMDLExternalRegistryNumber (const Reaction &rxn)

CDPL_CHEM_API unsigned int	CDPL::Chem::getMDLRXNFileVersion (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setMDLRXNFileVersion (Reaction &rxn, unsigned int version)

CDPL_CHEM_API void	CDPL::Chem::clearMDLRXNFileVersion (Reaction &rxn)

CDPL_CHEM_API bool	CDPL::Chem::hasMDLRXNFileVersion (const Reaction &rxn)

CDPL_CHEM_API std::size_t	CDPL::Chem::getMaxComponentGroupID (const Reaction &rxn)

CDPL_CHEM_API std::size_t	CDPL::Chem::getMaxAtomMappingID (const Reaction &rxn)

CDPL_CHEM_API void	CDPL::Chem::setAtomMatchConstraints (Reaction &rxn, const MatchConstraintList::SharedPointer &constr, bool overwrite)

CDPL_CHEM_API void	CDPL::Chem::setBondMatchConstraints (Reaction &rxn, const MatchConstraintList::SharedPointer &constr, bool overwrite)

CDPL_CHEM_API void	CDPL::Chem::setComponentMatchConstraints (Reaction &rxn, const MatchConstraintList::SharedPointer &constr, bool overwrite)

CDPL_CHEM_API void	CDPL::Chem::generateMatchExpressions (Reaction &rxn, bool overwrite)

CDPL_CHEM_API void	CDPL::Chem::initSubstructureSearchQuery (Reaction &rxn, bool overwrite)

CDPL_CHEM_API void	CDPL::Chem::initSubstructureSearchTarget (Reaction &rxn, bool overwrite)

CDPL_CHEM_API void	CDPL::Chem::calcBasicProperties (Reaction &rxn, bool overwrite)

Detailed Description

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

Namespaces

Functions

Detailed Description