Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Functions
Chem/BondFunctions.hpp File Reference

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"

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 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 >::SharedPointerCDPL::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.