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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_ATOMCONFIGURATION_HPP
30 #define CDPL_CHEM_ATOMCONFIGURATION_HPP
42 namespace AtomConfiguration
53 const unsigned int NONE = 0x1;
58 const unsigned int R = 0x2;
63 const unsigned int S = 0x4;
73 const unsigned int SP = 16;
78 const unsigned int TB =
SP + 4;
83 const unsigned int OH =
TB + 21;
89 #endif // CDPL_CHEM_ATOMCONFIGURATION_HPP
const unsigned int EITHER
Specifies that the atom meets the requirements but has no defined configuration.
Definition: AtomConfiguration.hpp:68
const unsigned int R
Specifies that the atom has R configuration.
Definition: AtomConfiguration.hpp:58
const unsigned int S
Specifies that the atom has S configuration.
Definition: AtomConfiguration.hpp:63
const unsigned int SP
Specifies that the geometry of the ligand arrangement is square planar.
Definition: AtomConfiguration.hpp:73
const unsigned int UNDEF
Specifies that the configuration of the atom is completely undefined.
Definition: AtomConfiguration.hpp:48
const unsigned int OH
Specifies that the geometry of the ligand arrangement is octahedral.
Definition: AtomConfiguration.hpp:83
The namespace of the Chemical Data Processing Library.
const unsigned int NONE
Specifies that the atom does not meet the requirements to be assigned a configuration.
Definition: AtomConfiguration.hpp:53
const unsigned int TB
Specifies that the geometry of the ligand arrangement is trigonal bipyramidal.
Definition: AtomConfiguration.hpp:78