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

Inheritance diagram for CDPL.Chem.MolecularGraphProperty:

Static Public Attributes
	NAME = CDPL.Base.LookupKey('NAME')
	Specifies a textual name (or title) of the molecular graph. More...

	COMMENT = CDPL.Base.LookupKey('COMMENT')
	Specifies a free-text comment associated with the molecular graph. More...

	TIMESTAMP = CDPL.Base.LookupKey('TIMESTAMP')
	Specifies the timestamp at which the molecular graph was created/last modified. More...

	COMPONENTS = CDPL.Base.LookupKey('COMPONENTS')
	Specifies the components of the molecular graph. More...

	RINGS = CDPL.Base.LookupKey('RINGS')
	Specifies the perceived rings of the molecular graph. More...

	SSSR = CDPL.Base.LookupKey('SSSR')
	Specifies the smallest set of smallest rings (SSSR) of the molecular graph. More...

	CYCLIC_SUBSTRUCTURE = CDPL.Base.LookupKey('CYCLIC_SUBSTRUCTURE')
	Specifies the union of all rings (the cyclic substructure) of the molecular graph. More...

	AROMATIC_SUBSTRUCTURE = CDPL.Base.LookupKey('AROMATIC_SUBSTRUCTURE')
	Specifies the perceived aromatic substructure of the molecular graph. More...

	PI_ELECTRON_SYSTEMS = CDPL.Base.LookupKey('PI_ELECTRON_SYSTEMS')
	Specifies the perceived π-electron systems of the molecular graph. More...

	MATCH_CONSTRAINTS = CDPL.Base.LookupKey('MATCH_CONSTRAINTS')
	Specifies the substructure search match constraints attached to the molecular graph. More...

	MATCH_EXPRESSION = CDPL.Base.LookupKey('MATCH_EXPRESSION')
	Specifies a cached substructure search match expression compiled from MATCH_CONSTRAINTS. More...

	COMPONENT_GROUPS = CDPL.Base.LookupKey('COMPONENT_GROUPS')
	Specifies molecular graph component groups for substructure searching. More...

	TOPOLOGICAL_DISTANCE_MATRIX = CDPL.Base.LookupKey('TOPOLOGICAL_DISTANCE_MATRIX')
	Specifies the topological (bond-count) all-pair distance matrix. More...

	GEOMETRICAL_DISTANCE_MATRIX = CDPL.Base.LookupKey('GEOMETRICAL_DISTANCE_MATRIX')
	Specifies the geometrical (Euclidean) all-pair distance matrix. More...

	STOICHIOMETRIC_NUMBER = CDPL.Base.LookupKey('STOICHIOMETRIC_NUMBER')
	Specifies the stoichiometric multiplier of the molecular graph in a reaction (defaults to 1). More...

	CONFORMATION_INDEX = CDPL.Base.LookupKey('CONFORMATION_INDEX')
	Specifies the index of the active conformation (within the per-atom 3D-coordinates arrays). More...

	CONFORMER_ENERGIES = CDPL.Base.LookupKey('CONFORMER_ENERGIES')
	Specifies the per-conformation energy values. More...

	STRUCTURE_DATA = CDPL.Base.LookupKey('STRUCTURE_DATA')
	Specifies structured data tags attached to the molecular graph (e.g. More...

	HASH_CODE = CDPL.Base.LookupKey('HASH_CODE')
	Specifies a 64-bit topological hash code identifying the molecular graph. More...

	MDL_USER_INITIALS = CDPL.Base.LookupKey('MDL_USER_INITIALS')
	Specifies the user initials stored in the MDL CTAB header. More...

	MDL_PROGRAM_NAME = CDPL.Base.LookupKey('MDL_PROGRAM_NAME')
	Specifies the program name stored in the MDL CTAB header. More...

	MDL_REGISTRY_NUMBER = CDPL.Base.LookupKey('MDL_REGISTRY_NUMBER')
	Specifies the registry number stored in the MDL CTAB header. More...

	MDL_CTAB_VERSION = CDPL.Base.LookupKey('MDL_CTAB_VERSION')
	Specifies the CTAB version of the MDL connection table. More...

	MDL_DIMENSIONALITY = CDPL.Base.LookupKey('MDL_DIMENSIONALITY')
	Specifies the dimensionality flag stored in the MDL CTAB header (0 = unspecified, 2 = 2D, 3 = 3D). More...

	MDL_SCALING_FACTOR1 = CDPL.Base.LookupKey('MDL_SCALING_FACTOR1')
	Specifies the first (integer) scaling factor stored in the MDL CTAB header. More...

	MDL_SCALING_FACTOR2 = CDPL.Base.LookupKey('MDL_SCALING_FACTOR2')
	Specifies the second (floating-point) scaling factor stored in the MDL CTAB header. More...

	MDL_ENERGY = CDPL.Base.LookupKey('MDL_ENERGY')
	Specifies the energy value stored in the MDL CTAB header. More...

	MDL_CHIRAL_FLAG = CDPL.Base.LookupKey('MDL_CHIRAL_FLAG')
	Specifies the chiral flag stored in the MDL CTAB header. More...

	MOL2_CHARGE_TYPE = CDPL.Base.LookupKey('MOL2_CHARGE_TYPE')
	Specifies the partial-charge type of the molecular graph in the Sybyl MOL2 format. More...

	MOL2_MOLECULE_TYPE = CDPL.Base.LookupKey('MOL2_MOLECULE_TYPE')
	Specifies the molecule type of the molecular graph in the Sybyl MOL2 format. More...

Detailed Description

Provides keys for built-in Chem.MolecularGraph properties.

Member Data Documentation

◆ NAME

CDPL.Chem.MolecularGraphProperty.NAME = CDPL.Base.LookupKey('NAME')

static

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

Value Type: std::string

◆ COMMENT

CDPL.Chem.MolecularGraphProperty.COMMENT = CDPL.Base.LookupKey('COMMENT')

static

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

Value Type: std::string

◆ TIMESTAMP

CDPL.Chem.MolecularGraphProperty.TIMESTAMP = CDPL.Base.LookupKey('TIMESTAMP')

static

Specifies the timestamp at which the molecular graph was created/last modified.

Value Type: std::time_t

◆ COMPONENTS

CDPL.Chem.MolecularGraphProperty.COMPONENTS = CDPL.Base.LookupKey('COMPONENTS')

static

Specifies the components of the molecular graph.

Value Type: Chem.FragmentList.SharedPointer

◆ RINGS

CDPL.Chem.MolecularGraphProperty.RINGS = CDPL.Base.LookupKey('RINGS')

static

Specifies the perceived rings of the molecular graph.

Value Type: Chem.FragmentList.SharedPointer

◆ SSSR

CDPL.Chem.MolecularGraphProperty.SSSR = CDPL.Base.LookupKey('SSSR')

static

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

Value Type: Chem.FragmentList.SharedPointer

◆ CYCLIC_SUBSTRUCTURE

CDPL.Chem.MolecularGraphProperty.CYCLIC_SUBSTRUCTURE = CDPL.Base.LookupKey('CYCLIC_SUBSTRUCTURE')

static

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

Value Type: Chem.Fragment.SharedPointer

◆ AROMATIC_SUBSTRUCTURE

CDPL.Chem.MolecularGraphProperty.AROMATIC_SUBSTRUCTURE = CDPL.Base.LookupKey('AROMATIC_SUBSTRUCTURE')

static

Specifies the perceived aromatic substructure of the molecular graph.

Value Type: Chem.Fragment.SharedPointer

◆ PI_ELECTRON_SYSTEMS

CDPL.Chem.MolecularGraphProperty.PI_ELECTRON_SYSTEMS = CDPL.Base.LookupKey('PI_ELECTRON_SYSTEMS')

static

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

Value Type: Chem.ElectronSystemList.SharedPointer

◆ MATCH_CONSTRAINTS

CDPL.Chem.MolecularGraphProperty.MATCH_CONSTRAINTS = CDPL.Base.LookupKey('MATCH_CONSTRAINTS')

static

Specifies the substructure search match constraints attached to the molecular graph.

Value Type: Chem.MatchConstraintList.SharedPointer

◆ MATCH_EXPRESSION

CDPL.Chem.MolecularGraphProperty.MATCH_EXPRESSION = CDPL.Base.LookupKey('MATCH_EXPRESSION')

static

Specifies a cached substructure search match expression compiled from MATCH_CONSTRAINTS.

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

◆ COMPONENT_GROUPS

CDPL.Chem.MolecularGraphProperty.COMPONENT_GROUPS = CDPL.Base.LookupKey('COMPONENT_GROUPS')

static

Specifies molecular graph component groups for substructure searching.

Value Type: Chem.FragmentList.SharedPointer

◆ TOPOLOGICAL_DISTANCE_MATRIX

CDPL.Chem.MolecularGraphProperty.TOPOLOGICAL_DISTANCE_MATRIX = CDPL.Base.LookupKey('TOPOLOGICAL_DISTANCE_MATRIX')

static

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

Value Type: Math.ULMatrix.SharedPointer

◆ GEOMETRICAL_DISTANCE_MATRIX

CDPL.Chem.MolecularGraphProperty.GEOMETRICAL_DISTANCE_MATRIX = CDPL.Base.LookupKey('GEOMETRICAL_DISTANCE_MATRIX')

static

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

Value Type: Math.DMatrix.SharedPointer

◆ STOICHIOMETRIC_NUMBER

CDPL.Chem.MolecularGraphProperty.STOICHIOMETRIC_NUMBER = CDPL.Base.LookupKey('STOICHIOMETRIC_NUMBER')

static

Specifies the stoichiometric multiplier of the molecular graph in a reaction (defaults to 1).

Value Type: double

◆ CONFORMATION_INDEX

CDPL.Chem.MolecularGraphProperty.CONFORMATION_INDEX = CDPL.Base.LookupKey('CONFORMATION_INDEX')

static

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

Value Type: std::size_t

◆ CONFORMER_ENERGIES

CDPL.Chem.MolecularGraphProperty.CONFORMER_ENERGIES = CDPL.Base.LookupKey('CONFORMER_ENERGIES')

static

Specifies the per-conformation energy values.

Value Type: Util.DArray.SharedPointer

◆ STRUCTURE_DATA

CDPL.Chem.MolecularGraphProperty.STRUCTURE_DATA = CDPL.Base.LookupKey('STRUCTURE_DATA')

static

Specifies structured data tags attached to the molecular graph (e.g.

MDL SD-file data fields).

Value Type: Chem.StringDataBlock.SharedPointer

◆ HASH_CODE

CDPL.Chem.MolecularGraphProperty.HASH_CODE = CDPL.Base.LookupKey('HASH_CODE')

static

Specifies a 64-bit topological hash code identifying the molecular graph.

Value Type: std::uint64_t

◆ MDL_USER_INITIALS

CDPL.Chem.MolecularGraphProperty.MDL_USER_INITIALS = CDPL.Base.LookupKey('MDL_USER_INITIALS')

static

Specifies the user initials stored in the MDL CTAB header.

Value Type: std::string

◆ MDL_PROGRAM_NAME

CDPL.Chem.MolecularGraphProperty.MDL_PROGRAM_NAME = CDPL.Base.LookupKey('MDL_PROGRAM_NAME')

static

Specifies the program name stored in the MDL CTAB header.

Value Type: std::string

◆ MDL_REGISTRY_NUMBER

CDPL.Chem.MolecularGraphProperty.MDL_REGISTRY_NUMBER = CDPL.Base.LookupKey('MDL_REGISTRY_NUMBER')

static

Specifies the registry number stored in the MDL CTAB header.

Value Type: std::size_t

◆ MDL_CTAB_VERSION

CDPL.Chem.MolecularGraphProperty.MDL_CTAB_VERSION = CDPL.Base.LookupKey('MDL_CTAB_VERSION')

static

Specifies the CTAB version of the MDL connection table.

Value Type: unsigned int (Chem.MDLDataFormatVersion value)

◆ MDL_DIMENSIONALITY

CDPL.Chem.MolecularGraphProperty.MDL_DIMENSIONALITY = CDPL.Base.LookupKey('MDL_DIMENSIONALITY')

static

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

Value Type: std::size_t

◆ MDL_SCALING_FACTOR1

CDPL.Chem.MolecularGraphProperty.MDL_SCALING_FACTOR1 = CDPL.Base.LookupKey('MDL_SCALING_FACTOR1')

static

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

Value Type: long

◆ MDL_SCALING_FACTOR2

CDPL.Chem.MolecularGraphProperty.MDL_SCALING_FACTOR2 = CDPL.Base.LookupKey('MDL_SCALING_FACTOR2')

static

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

Value Type: double

◆ MDL_ENERGY

CDPL.Chem.MolecularGraphProperty.MDL_ENERGY = CDPL.Base.LookupKey('MDL_ENERGY')

static

Specifies the energy value stored in the MDL CTAB header.

Value Type: double

◆ MDL_CHIRAL_FLAG

CDPL.Chem.MolecularGraphProperty.MDL_CHIRAL_FLAG = CDPL.Base.LookupKey('MDL_CHIRAL_FLAG')

static

Specifies the chiral flag stored in the MDL CTAB header.

Value Type: bool

◆ MOL2_CHARGE_TYPE

CDPL.Chem.MolecularGraphProperty.MOL2_CHARGE_TYPE = CDPL.Base.LookupKey('MOL2_CHARGE_TYPE')

static

Specifies the partial-charge type of the molecular graph in the Sybyl MOL2 format.

Value Type: unsigned int (Chem.MOL2ChargeType value)

◆ MOL2_MOLECULE_TYPE

CDPL.Chem.MolecularGraphProperty.MOL2_MOLECULE_TYPE = CDPL.Base.LookupKey('MOL2_MOLECULE_TYPE')

static

Specifies the molecule type of the molecular graph in the Sybyl MOL2 format.

Value Type: unsigned int (Chem.MOL2MoleculeType value)

Static Public Attributes

Detailed Description

Member Data 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