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Chemical Data Processing Library C++ API - Version 1.4.0
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Chemical Data Processing Library C++ API - Version 1.4.0
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Definition of constants in namespace CDPL::Chem::MolecularGraphProperty. More...
#include "CDPL/Chem/APIPrefix.hpp"Go to the source code of this file.
Namespaces | |
| CDPL | |
| The namespace of the Chemical Data Processing Library. | |
| CDPL::Base | |
| Contains core framework classes and functions. | |
| CDPL::Chem | |
| Contains classes and functions related to chemistry. | |
| CDPL::Chem::MolecularGraphProperty | |
| Provides keys for built-in Chem::MolecularGraph properties. | |
Variables | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::NAME |
| Specifies the name (or title) of the molecular graph. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::COMMENT |
| Specifies a free-text comment associated with the molecular graph. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::TIMESTAMP |
| Specifies a creation/modification timestamp associated with the molecular graph. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::COMPONENTS |
| Specifies the components of the molecular graph. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::RINGS |
| Specifies the complete set of rings of the molecular graph. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::SSSR |
| Specifies the smallest set of smallest rings (SSSR) of the molecular graph. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::CYCLIC_SUBSTRUCTURE |
| Specifies the union of all rings (the cyclic substructure) of the molecular graph. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::AROMATIC_SUBSTRUCTURE |
| Specifies the union of all aromatic rings (the aromatic substructure) of the molecular graph. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::PI_ELECTRON_SYSTEMS |
| Specifies the perceived π-electron systems of the molecular graph. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::MATCH_CONSTRAINTS |
| Specifies the substructure match constraints associated with the molecular graph. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::MATCH_EXPRESSION |
| Specifies the substructure match expression associated with the molecular graph. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::COMPONENT_GROUPS |
| Specifies molecular graph component groups for substructure searching. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::TOPOLOGICAL_DISTANCE_MATRIX |
| Specifies the topological (bond count) all-pair distance matrix. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::GEOMETRICAL_DISTANCE_MATRIX |
| Specifies the geometrical (Euclidean) all-pair distance matrix. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::STOICHIOMETRIC_NUMBER |
| Specifies the stoichiometric multiplier of the molecular graph in a reaction. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::CONFORMATION_INDEX |
| Specifies the index of the active conformation (within the per-atom 3D coordinates arrays). More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::CONFORMER_ENERGIES |
| Specifies the conformer energy values. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::STRUCTURE_DATA |
| Specifies the structure data block associated with the molecular graph (typically read from/written to MDL SD-file data fields). More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::HASH_CODE |
| Specifies the 64-bit topological hash code of the molecular graph. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::MDL_USER_INITIALS |
| Specifies the user initials stored in the MDL CTAB header. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::MDL_PROGRAM_NAME |
| Specifies the program name stored in the MDL CTAB header. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::MDL_REGISTRY_NUMBER |
| Specifies the registry number stored in the MDL CTAB header. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::MDL_CTAB_VERSION |
| Specifies the MDL connection table (CTAB) version (see namespace Chem::MDLDataFormatVersion). More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::MDL_DIMENSIONALITY |
| Specifies the dimensionality flag stored in the MDL CTAB header (0 = unspecified, 2 = 2D, 3 = 3D). More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::MDL_SCALING_FACTOR1 |
| Specifies the first (integer) scaling factor stored in the MDL CTAB header. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::MDL_SCALING_FACTOR2 |
| Specifies the second (floating-point) scaling factor stored in the MDL CTAB header. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::MDL_ENERGY |
| Specifies the energy value stored in the MDL CTAB header. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::MDL_CHIRAL_FLAG |
| Specifies the chiral flag stored in the MDL CTAB header. More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::MOL2_CHARGE_TYPE |
| Specifies the Sybyl MOL2 partial atom charge type (see namespace Chem::MOL2ChargeType). More... | |
| CDPL_CHEM_API const Base::LookupKey | CDPL::Chem::MolecularGraphProperty::MOL2_MOLECULE_TYPE |
| Specifies the Sybyl MOL2 molecule type of the molecular graph (see namespace Chem::MOL2MoleculeType). More... | |
Definition of constants in namespace CDPL::Chem::MolecularGraphProperty.
1.9.1