Provides keys for built-in Chem::MolecularGraph properties. More...

Variables
CDPL_CHEM_API const Base::LookupKey	NAME
	Specifies the name (or title) of the molecular graph. More...

CDPL_CHEM_API const Base::LookupKey	COMMENT
	Specifies a free-text comment associated with the molecular graph. More...

CDPL_CHEM_API const Base::LookupKey	TIMESTAMP
	Specifies a creation/modification timestamp associated with the molecular graph. More...

CDPL_CHEM_API const Base::LookupKey	COMPONENTS
	Specifies the components of the molecular graph. More...

CDPL_CHEM_API const Base::LookupKey	RINGS
	Specifies the complete set of rings of the molecular graph. More...

CDPL_CHEM_API const Base::LookupKey	SSSR
	Specifies the smallest set of smallest rings (SSSR) of the molecular graph. More...

CDPL_CHEM_API const Base::LookupKey	CYCLIC_SUBSTRUCTURE
	Specifies the union of all rings (the cyclic substructure) of the molecular graph. More...

CDPL_CHEM_API const Base::LookupKey	AROMATIC_SUBSTRUCTURE
	Specifies the union of all aromatic rings (the aromatic substructure) of the molecular graph. More...

CDPL_CHEM_API const Base::LookupKey	PI_ELECTRON_SYSTEMS
	Specifies the perceived π-electron systems of the molecular graph. More...

CDPL_CHEM_API const Base::LookupKey	MATCH_CONSTRAINTS
	Specifies the substructure match constraints associated with the molecular graph. More...

CDPL_CHEM_API const Base::LookupKey	MATCH_EXPRESSION
	Specifies the substructure match expression associated with the molecular graph. More...

CDPL_CHEM_API const Base::LookupKey	COMPONENT_GROUPS
	Specifies molecular graph component groups for substructure searching. More...

CDPL_CHEM_API const Base::LookupKey	TOPOLOGICAL_DISTANCE_MATRIX
	Specifies the topological (bond count) all-pair distance matrix. More...

CDPL_CHEM_API const Base::LookupKey	GEOMETRICAL_DISTANCE_MATRIX
	Specifies the geometrical (Euclidean) all-pair distance matrix. More...

CDPL_CHEM_API const Base::LookupKey	STOICHIOMETRIC_NUMBER
	Specifies the stoichiometric multiplier of the molecular graph in a reaction. More...

CDPL_CHEM_API const Base::LookupKey	CONFORMATION_INDEX
	Specifies the index of the active conformation (within the per-atom 3D coordinates arrays). More...

CDPL_CHEM_API const Base::LookupKey	CONFORMER_ENERGIES
	Specifies the conformer energy values. More...

CDPL_CHEM_API const Base::LookupKey	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	HASH_CODE
	Specifies the 64-bit topological hash code of the molecular graph. More...

CDPL_CHEM_API const Base::LookupKey	MDL_USER_INITIALS
	Specifies the user initials stored in the MDL CTAB header. More...

CDPL_CHEM_API const Base::LookupKey	MDL_PROGRAM_NAME
	Specifies the program name stored in the MDL CTAB header. More...

CDPL_CHEM_API const Base::LookupKey	MDL_REGISTRY_NUMBER
	Specifies the registry number stored in the MDL CTAB header. More...

CDPL_CHEM_API const Base::LookupKey	MDL_CTAB_VERSION
	Specifies the MDL connection table (CTAB) version (see namespace Chem::MDLDataFormatVersion). More...

CDPL_CHEM_API const Base::LookupKey	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	MDL_SCALING_FACTOR1
	Specifies the first (integer) scaling factor stored in the MDL CTAB header. More...

CDPL_CHEM_API const Base::LookupKey	MDL_SCALING_FACTOR2
	Specifies the second (floating-point) scaling factor stored in the MDL CTAB header. More...

CDPL_CHEM_API const Base::LookupKey	MDL_ENERGY
	Specifies the energy value stored in the MDL CTAB header. More...

CDPL_CHEM_API const Base::LookupKey	MDL_CHIRAL_FLAG
	Specifies the chiral flag stored in the MDL CTAB header. More...

CDPL_CHEM_API const Base::LookupKey	MOL2_CHARGE_TYPE
	Specifies the Sybyl MOL2 partial atom charge type (see namespace Chem::MOL2ChargeType). More...

CDPL_CHEM_API const Base::LookupKey	MOL2_MOLECULE_TYPE
	Specifies the Sybyl MOL2 molecule type of the molecular graph (see namespace Chem::MOL2MoleculeType). More...

Detailed Description

Provides keys for built-in Chem::MolecularGraph properties.

Variable Documentation

◆ NAME

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::NAME

extern

Specifies the name (or title) of the molecular graph.

Value Type: std::string

◆ COMMENT

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::COMMENT

extern

Specifies a free-text comment associated with the molecular graph.

Value Type: std::string

◆ TIMESTAMP

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::TIMESTAMP

extern

Specifies a creation/modification timestamp associated with the molecular graph.

Value Type: std::time_t

◆ COMPONENTS

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::COMPONENTS

extern

Specifies the components of the molecular graph.

Value Type: Chem::FragmentList::SharedPointer

◆ RINGS

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::RINGS

extern

Specifies the complete set of rings of the molecular graph.

Value Type: Chem::FragmentList::SharedPointer

◆ SSSR

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::SSSR

extern

Specifies the smallest set of smallest rings (SSSR) of the molecular graph.

Value Type: Chem::FragmentList::SharedPointer

◆ CYCLIC_SUBSTRUCTURE

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::CYCLIC_SUBSTRUCTURE

extern

Specifies the union of all rings (the cyclic substructure) of the molecular graph.

Value Type: Chem::Fragment::SharedPointer

◆ AROMATIC_SUBSTRUCTURE

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::AROMATIC_SUBSTRUCTURE

extern

Specifies the union of all aromatic rings (the aromatic substructure) of the molecular graph.

Value Type: Chem::Fragment::SharedPointer

◆ PI_ELECTRON_SYSTEMS

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::PI_ELECTRON_SYSTEMS

extern

Specifies the perceived π-electron systems of the molecular graph.

Value Type: Chem::ElectronSystemList::SharedPointer

◆ MATCH_CONSTRAINTS

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::MATCH_CONSTRAINTS

extern

Specifies the substructure match constraints associated with the molecular graph.

Value Type: Chem::MatchConstraintList::SharedPointer

◆ MATCH_EXPRESSION

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::MATCH_EXPRESSION

extern

Specifies the substructure match expression associated with the molecular graph.

Value Type: Chem::MatchExpression<Chem::MolecularGraph>::SharedPointer

◆ COMPONENT_GROUPS

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::COMPONENT_GROUPS

extern

Specifies molecular graph component groups for substructure searching.

Value Type: Chem::FragmentList::SharedPointer

◆ TOPOLOGICAL_DISTANCE_MATRIX

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::TOPOLOGICAL_DISTANCE_MATRIX

extern

Specifies the topological (bond count) all-pair distance matrix.

Value Type: Math::ULMatrix::SharedPointer

◆ GEOMETRICAL_DISTANCE_MATRIX

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::GEOMETRICAL_DISTANCE_MATRIX

extern

Specifies the geometrical (Euclidean) all-pair distance matrix.

Value Type: Math::DMatrix::SharedPointer

◆ STOICHIOMETRIC_NUMBER

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::STOICHIOMETRIC_NUMBER

extern

Specifies the stoichiometric multiplier of the molecular graph in a reaction.

Value Type: double

◆ CONFORMATION_INDEX

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::CONFORMATION_INDEX

extern

Specifies the index of the active conformation (within the per-atom 3D coordinates arrays).

Value Type: std::size_t

◆ CONFORMER_ENERGIES

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::CONFORMER_ENERGIES

extern

Specifies the conformer energy values.

Value Type: Util::DArray::SharedPointer

◆ STRUCTURE_DATA

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::STRUCTURE_DATA

extern

Specifies the structure data block associated with the molecular graph (typically read from/written to MDL SD-file data fields).

Value Type: Chem::StringDataBlock::SharedPointer

◆ HASH_CODE

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::HASH_CODE

extern

Specifies the 64-bit topological hash code of the molecular graph.

Value Type: std::uint64_t

◆ MDL_USER_INITIALS

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::MDL_USER_INITIALS

extern

Specifies the user initials stored in the MDL CTAB header.

Value Type: std::string

See also: [CTFILE]

◆ MDL_PROGRAM_NAME

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::MDL_PROGRAM_NAME

extern

Specifies the program name stored in the MDL CTAB header.

Value Type: std::string

See also: [CTFILE]

◆ MDL_REGISTRY_NUMBER

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::MDL_REGISTRY_NUMBER

extern

Specifies the registry number stored in the MDL CTAB header.

See also: [CTFILE] Value Type: std::size_t

◆ MDL_CTAB_VERSION

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::MDL_CTAB_VERSION

extern

Specifies the MDL connection table (CTAB) version (see namespace Chem::MDLDataFormatVersion).

Value Type: unsigned int

See also: [CTFILE]

◆ MDL_DIMENSIONALITY

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::MDL_DIMENSIONALITY

extern

Specifies the dimensionality flag stored in the MDL CTAB header (0 = unspecified, 2 = 2D, 3 = 3D).

Value Type: std::size_t

See also: [CTFILE]

◆ MDL_SCALING_FACTOR1

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::MDL_SCALING_FACTOR1

extern

Specifies the first (integer) scaling factor stored in the MDL CTAB header.

See also: [CTFILE] Value Type: long

◆ MDL_SCALING_FACTOR2

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::MDL_SCALING_FACTOR2

extern

Specifies the second (floating-point) scaling factor stored in the MDL CTAB header.

Value Type: double

See also: [CTFILE]

◆ MDL_ENERGY

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::MDL_ENERGY

extern

Specifies the energy value stored in the MDL CTAB header.

Value Type: double

See also: [CTFILE]

◆ MDL_CHIRAL_FLAG

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::MDL_CHIRAL_FLAG

extern

Specifies the chiral flag stored in the MDL CTAB header.

Value Type: bool

See also: [CTFILE]

◆ MOL2_CHARGE_TYPE

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::MOL2_CHARGE_TYPE

extern

Specifies the Sybyl MOL2 partial atom charge type (see namespace Chem::MOL2ChargeType).

Value Type: unsigned int

◆ MOL2_MOLECULE_TYPE

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::MolecularGraphProperty::MOL2_MOLECULE_TYPE

extern

Specifies the Sybyl MOL2 molecule type of the molecular graph (see namespace Chem::MOL2MoleculeType).

Value Type: unsigned int

Variables

Detailed Description

Variable Documentation

◆ NAME

◆ COMMENT

◆ TIMESTAMP

◆ COMPONENTS

◆ RINGS

◆ SSSR

◆ CYCLIC_SUBSTRUCTURE

◆ AROMATIC_SUBSTRUCTURE

◆ PI_ELECTRON_SYSTEMS

◆ MATCH_CONSTRAINTS

◆ MATCH_EXPRESSION

◆ COMPONENT_GROUPS

◆ TOPOLOGICAL_DISTANCE_MATRIX

◆ GEOMETRICAL_DISTANCE_MATRIX

◆ STOICHIOMETRIC_NUMBER

◆ CONFORMATION_INDEX

◆ CONFORMER_ENERGIES

◆ STRUCTURE_DATA

◆ HASH_CODE

◆ MDL_USER_INITIALS

◆ MDL_PROGRAM_NAME

◆ MDL_REGISTRY_NUMBER

◆ MDL_CTAB_VERSION

◆ MDL_DIMENSIONALITY

◆ MDL_SCALING_FACTOR1

◆ MDL_SCALING_FACTOR2

◆ MDL_ENERGY

◆ MDL_CHIRAL_FLAG

◆ MOL2_CHARGE_TYPE

◆ MOL2_MOLECULE_TYPE