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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_STEREODESCRIPTOR_HPP
30 #define CDPL_CHEM_STEREODESCRIPTOR_HPP
127 const Atom& atom2,
const Atom& atom3);
139 const Atom& atom3,
const Atom& atom4);
205 const Atom& atom3)
const;
218 const Atom& atom3,
const Atom& atom4)
const;
221 const Atom* refAtoms[4];
222 std::size_t numRefAtoms;
228 #endif // CDPL_CHEM_STEREODESCRIPTOR_HPP
Definition of the preprocessor macro CDPL_CHEM_API.
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Bond.
Definition: Bond.hpp:50
bool isValid(const Atom &atom) const
Tells wheter this StereoDescriptor instance is valid for the specified center atom.
bool isValid(const Bond &bond) const
Tells wheter this StereoDescriptor instance is valid for the specified center bond.
Atom.
Definition: Atom.hpp:52
unsigned int getConfiguration() const
Returns the configuration of the reference atoms.
StereoDescriptor(const StereoDescriptor &descr)
Constructs a copy of the StereoDescriptor instance descr.
unsigned int getPermutationParity(const Atom &atom1, const Atom &atom2, const Atom &atom3, const Atom &atom4) const
Tells if an odd or even number of atom transpositions is required to achieve the same ordering of ref...
std::size_t getNumReferenceAtoms() const
Returns the number of specified reference atoms.
unsigned int getPermutationParity(const Atom &atom1, const Atom &atom2, const Atom &atom3) const
Tells if an odd or even number of atom transpositions is required to achieve the same ordering of ref...
StereoDescriptor(unsigned int config, const Atom &atom1, const Atom &atom2, const Atom &atom3, const Atom &atom4)
Constructs a StereoDescriptor instance that specifies a configuration of config for four reference at...
The namespace of the Chemical Data Processing Library.
StereoDescriptor & operator=(const StereoDescriptor &descr)
Assignment operator.
StereoDescriptor(unsigned int config)
Constructs a StereoDescriptor instance that specifies the configuration config but stores no referenc...
A data structure for the storage and retrieval of stereochemical information about atoms and bonds.
Definition: StereoDescriptor.hpp:102
void setConfiguration(unsigned int config)
Sets the configuration of the reference atoms to config.
StereoDescriptor(unsigned int config, const Atom &atom1, const Atom &atom2, const Atom &atom3)
Constructs a StereoDescriptor instance that specifies a configuration of config for three reference a...
const Atom *const * getReferenceAtoms() const
Returns an array of pointers to the stored reference atoms.