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

Inheritance diagram for CDPL.Chem.AtomProperty:

Static Public Attributes
	NAME = CDPL.Base.LookupKey('NAME')
	Specifies the name of the atom. More...

	SYMBOL = CDPL.Base.LookupKey('SYMBOL')
	Specifies the element symbol of the atom. More...

	TYPE = CDPL.Base.LookupKey('TYPE')
	Specifies the atom type (see namespace Chem.AtomType). More...

	FORMAL_CHARGE = CDPL.Base.LookupKey('FORMAL_CHARGE')
	Specifies the formal charge of the atom. More...

	ISOTOPE = CDPL.Base.LookupKey('ISOTOPE')
	Specifies the isotopic mass number of the atom. More...

	RADICAL_TYPE = CDPL.Base.LookupKey('RADICAL_TYPE')
	Specifies the radical type of the atom (see namespace Chem.RadicalType). More...

	HYBRIDIZATION = CDPL.Base.LookupKey('HYBRIDIZATION')
	Specifies the hybridization state of the atom (see namespace Chem.HybridizationState). More...

	RING_FLAG = CDPL.Base.LookupKey('RING_FLAG')
	Specifies whether the atom is a member of any ring. More...

	AROMATICITY_FLAG = CDPL.Base.LookupKey('AROMATICITY_FLAG')
	Specifies whether the atom is a member of an aromatic ring system. More...

	UNPAIRED_ELECTRON_COUNT = CDPL.Base.LookupKey('UNPAIRED_ELECTRON_COUNT')
	Specifies the number of unpaired electrons of the atom. More...

	IMPLICIT_HYDROGEN_COUNT = CDPL.Base.LookupKey('IMPLICIT_HYDROGEN_COUNT')
	Specifies the number of implicit hydrogens attached to the atom. More...

	COORDINATES_2D = CDPL.Base.LookupKey('COORDINATES_2D')
	Specifies the 2D coordinates of the atom. More...

	COORDINATES_3D_ARRAY = CDPL.Base.LookupKey('COORDINATES_3D_ARRAY')
	Specifies an array with the 3D coordinates of the atom for one or more molecular conformations. More...

	MORGAN_NUMBER = CDPL.Base.LookupKey('MORGAN_NUMBER')
	Specifies the Morgan extended connectivity value of the atom. More...

	CANONICAL_NUMBER = CDPL.Base.LookupKey('CANONICAL_NUMBER')
	Specifies the canonical numbering of the atom. More...

	CIP_PRIORITY = CDPL.Base.LookupKey('CIP_PRIORITY')
	Specifies the CIP priority of the atom. More...

	SYMMETRY_CLASS = CDPL.Base.LookupKey('SYMMETRY_CLASS')
	Specifies the topological symmetry class of the atom. More...

	STEREO_DESCRIPTOR = CDPL.Base.LookupKey('STEREO_DESCRIPTOR')
	Specifies the stereochemical descriptor of the atom. More...

	STEREO_CENTER_FLAG = CDPL.Base.LookupKey('STEREO_CENTER_FLAG')
	Specifies whether the atom is a stereogenic center. More...

	CIP_CONFIGURATION = CDPL.Base.LookupKey('CIP_CONFIGURATION')
	Specifies the CIP stereochemical configuration label of the atom (see namespace Chem.CIPDescriptor). More...

	MDL_PARITY = CDPL.Base.LookupKey('MDL_PARITY')
	Specifies the MDL stereo parity of the atom (see namespace Chem.MDLParity). More...

	MDL_DB_STEREO_CARE_FLAG = CDPL.Base.LookupKey('MDL_DB_STEREO_CARE_FLAG')
	Specifies the value of the MDL stereo care flag of the atom. More...

	SYBYL_TYPE = CDPL.Base.LookupKey('SYBYL_TYPE')
	Specifies the SYBYL atom type (see namespace Chem.SybylAtomType). More...

	MOL2_NAME = CDPL.Base.LookupKey('MOL2_NAME')
	Specifies the atom name as read from or written to a Sybyl MOL2 file. More...

	MOL2_CHARGE = CDPL.Base.LookupKey('MOL2_CHARGE')
	Specifies the atomic partial charge as read from or written to a Sybyl MOL2 file. More...

	MOL2_SUBSTRUCTURE_ID = CDPL.Base.LookupKey('MOL2_SUBSTRUCTURE_ID')
	Specifies the ID of the substructure the atom belongs to (as read from or written to a Sybyl MOL2 file). More...

	MOL2_SUBSTRUCTURE_NAME = CDPL.Base.LookupKey('MOL2_SUBSTRUCTURE_NAME')
	Specifies the name of the substructure the atom belongs to (as read from or written to a Sybyl MOL2 file). More...

	MOL2_SUBSTRUCTURE_SUBTYPE = CDPL.Base.LookupKey('MOL2_SUBSTRUCTURE_SUBTYPE')
	Specifies the subtype of the substructure the atom belongs to (as read from or written to a Sybyl MOL2 file). More...

	MOL2_SUBSTRUCTURE_CHAIN = CDPL.Base.LookupKey('MOL2_SUBSTRUCTURE_CHAIN')
	Specifies the chain identifier of the substructure the atom belongs to (as read from or written to a Sybyl MOL2 file). More...

	REACTION_CENTER_STATUS = CDPL.Base.LookupKey('REACTION_CENTER_STATUS')
	Specifies the reaction center status of the atom (see namespace Chem.ReactionCenterStatus). More...

	ATOM_MAPPING_ID = CDPL.Base.LookupKey('ATOM_MAPPING_ID')
	Specifies the atom-atom mapping ID used to relate reactant atoms to product atoms in a reaction. More...

	MATCH_CONSTRAINTS = CDPL.Base.LookupKey('MATCH_CONSTRAINTS')
	Specifies the substructure matching constraints associated with the atom. More...

	MATCH_EXPRESSION = CDPL.Base.LookupKey('MATCH_EXPRESSION')
	Specifies the substructure matching expression associated with the atom. More...

	MATCH_EXPRESSION_STRING = CDPL.Base.LookupKey('MATCH_EXPRESSION_STRING')
	Specifies a string representation of the substructure matching expression associated with the atom. More...

	COMPONENT_GROUP_ID = CDPL.Base.LookupKey('COMPONENT_GROUP_ID')
	Specifies the ID of the component group the atom belongs to. More...

Detailed Description

Provides keys for built-in Chem.Atom properties.

Member Data Documentation

◆ NAME

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

static

Specifies the name of the atom.

Value Type: std::string

◆ SYMBOL

CDPL.Chem.AtomProperty.SYMBOL = CDPL.Base.LookupKey('SYMBOL')

static

Specifies the element symbol of the atom.

Value Type: std::string

◆ TYPE

CDPL.Chem.AtomProperty.TYPE = CDPL.Base.LookupKey('TYPE')

static

Specifies the atom type (see namespace Chem.AtomType).

Value Type: unsigned int

◆ FORMAL_CHARGE

CDPL.Chem.AtomProperty.FORMAL_CHARGE = CDPL.Base.LookupKey('FORMAL_CHARGE')

static

Specifies the formal charge of the atom.

Value Type: long

◆ ISOTOPE

CDPL.Chem.AtomProperty.ISOTOPE = CDPL.Base.LookupKey('ISOTOPE')

static

Specifies the isotopic mass number of the atom.

Value Type: std::size_t

◆ RADICAL_TYPE

CDPL.Chem.AtomProperty.RADICAL_TYPE = CDPL.Base.LookupKey('RADICAL_TYPE')

static

Specifies the radical type of the atom (see namespace Chem.RadicalType).

Value Type: unsigned int

◆ HYBRIDIZATION

CDPL.Chem.AtomProperty.HYBRIDIZATION = CDPL.Base.LookupKey('HYBRIDIZATION')

static

Specifies the hybridization state of the atom (see namespace Chem.HybridizationState).

Value Type: unsigned int

◆ RING_FLAG

CDPL.Chem.AtomProperty.RING_FLAG = CDPL.Base.LookupKey('RING_FLAG')

static

Specifies whether the atom is a member of any ring.

Value Type: bool

◆ AROMATICITY_FLAG

CDPL.Chem.AtomProperty.AROMATICITY_FLAG = CDPL.Base.LookupKey('AROMATICITY_FLAG')

static

Specifies whether the atom is a member of an aromatic ring system.

Value Type: bool

◆ UNPAIRED_ELECTRON_COUNT

CDPL.Chem.AtomProperty.UNPAIRED_ELECTRON_COUNT = CDPL.Base.LookupKey('UNPAIRED_ELECTRON_COUNT')

static

Specifies the number of unpaired electrons of the atom.

Value Type: std::size_t

◆ IMPLICIT_HYDROGEN_COUNT

CDPL.Chem.AtomProperty.IMPLICIT_HYDROGEN_COUNT = CDPL.Base.LookupKey('IMPLICIT_HYDROGEN_COUNT')

static

Specifies the number of implicit hydrogens attached to the atom.

Value Type: std::size_t

◆ COORDINATES_2D

CDPL.Chem.AtomProperty.COORDINATES_2D = CDPL.Base.LookupKey('COORDINATES_2D')

static

Specifies the 2D coordinates of the atom.

Value Type: Math.Vector2D

◆ COORDINATES_3D_ARRAY

CDPL.Chem.AtomProperty.COORDINATES_3D_ARRAY = CDPL.Base.LookupKey('COORDINATES_3D_ARRAY')

static

Specifies an array with the 3D coordinates of the atom for one or more molecular conformations.

Value Type: Math.Vector3DArray.SharedPointer

◆ MORGAN_NUMBER

CDPL.Chem.AtomProperty.MORGAN_NUMBER = CDPL.Base.LookupKey('MORGAN_NUMBER')

static

Specifies the Morgan extended connectivity value of the atom.

Value Type: std::size_t

◆ CANONICAL_NUMBER

CDPL.Chem.AtomProperty.CANONICAL_NUMBER = CDPL.Base.LookupKey('CANONICAL_NUMBER')

static

Specifies the canonical numbering of the atom.

Value Type: std::size_t

◆ CIP_PRIORITY

CDPL.Chem.AtomProperty.CIP_PRIORITY = CDPL.Base.LookupKey('CIP_PRIORITY')

static

Specifies the CIP priority of the atom.

Value Type: std::size_t

◆ SYMMETRY_CLASS

CDPL.Chem.AtomProperty.SYMMETRY_CLASS = CDPL.Base.LookupKey('SYMMETRY_CLASS')

static

Specifies the topological symmetry class of the atom.

Value Type: std::size_t

◆ STEREO_DESCRIPTOR

CDPL.Chem.AtomProperty.STEREO_DESCRIPTOR = CDPL.Base.LookupKey('STEREO_DESCRIPTOR')

static

Specifies the stereochemical descriptor of the atom.

Value Type: Chem.StereoDescriptor

◆ STEREO_CENTER_FLAG

CDPL.Chem.AtomProperty.STEREO_CENTER_FLAG = CDPL.Base.LookupKey('STEREO_CENTER_FLAG')

static

Specifies whether the atom is a stereogenic center.

Value Type: bool

◆ CIP_CONFIGURATION

CDPL.Chem.AtomProperty.CIP_CONFIGURATION = CDPL.Base.LookupKey('CIP_CONFIGURATION')

static

Specifies the CIP stereochemical configuration label of the atom (see namespace Chem.CIPDescriptor).

Value Type: unsigned int

◆ MDL_PARITY

CDPL.Chem.AtomProperty.MDL_PARITY = CDPL.Base.LookupKey('MDL_PARITY')

static

Specifies the MDL stereo parity of the atom (see namespace Chem.MDLParity).

Value Type: unsigned int

◆ MDL_DB_STEREO_CARE_FLAG

CDPL.Chem.AtomProperty.MDL_DB_STEREO_CARE_FLAG = CDPL.Base.LookupKey('MDL_DB_STEREO_CARE_FLAG')

static

Specifies the value of the MDL stereo care flag of the atom.

Value Type: bool

◆ SYBYL_TYPE

CDPL.Chem.AtomProperty.SYBYL_TYPE = CDPL.Base.LookupKey('SYBYL_TYPE')

static

Specifies the SYBYL atom type (see namespace Chem.SybylAtomType).

Value Type: unsigned int

◆ MOL2_NAME

CDPL.Chem.AtomProperty.MOL2_NAME = CDPL.Base.LookupKey('MOL2_NAME')

static

Specifies the atom name as read from or written to a Sybyl MOL2 file.

Value Type: std::string

◆ MOL2_CHARGE

CDPL.Chem.AtomProperty.MOL2_CHARGE = CDPL.Base.LookupKey('MOL2_CHARGE')

static

Specifies the atomic partial charge as read from or written to a Sybyl MOL2 file.

Value Type: double

◆ MOL2_SUBSTRUCTURE_ID

CDPL.Chem.AtomProperty.MOL2_SUBSTRUCTURE_ID = CDPL.Base.LookupKey('MOL2_SUBSTRUCTURE_ID')

static

Specifies the ID of the substructure the atom belongs to (as read from or written to a Sybyl MOL2 file).

Value Type: std::size_t

◆ MOL2_SUBSTRUCTURE_NAME

CDPL.Chem.AtomProperty.MOL2_SUBSTRUCTURE_NAME = CDPL.Base.LookupKey('MOL2_SUBSTRUCTURE_NAME')

static

Specifies the name of the substructure the atom belongs to (as read from or written to a Sybyl MOL2 file).

Value Type: std::string

◆ MOL2_SUBSTRUCTURE_SUBTYPE

CDPL.Chem.AtomProperty.MOL2_SUBSTRUCTURE_SUBTYPE = CDPL.Base.LookupKey('MOL2_SUBSTRUCTURE_SUBTYPE')

static

Specifies the subtype of the substructure the atom belongs to (as read from or written to a Sybyl MOL2 file).

Value Type: std::string

◆ MOL2_SUBSTRUCTURE_CHAIN

CDPL.Chem.AtomProperty.MOL2_SUBSTRUCTURE_CHAIN = CDPL.Base.LookupKey('MOL2_SUBSTRUCTURE_CHAIN')

static

Specifies the chain identifier of the substructure the atom belongs to (as read from or written to a Sybyl MOL2 file).

Value Type: std::string

◆ REACTION_CENTER_STATUS

CDPL.Chem.AtomProperty.REACTION_CENTER_STATUS = CDPL.Base.LookupKey('REACTION_CENTER_STATUS')

static

Specifies the reaction center status of the atom (see namespace Chem.ReactionCenterStatus).

Value Type: unsigned int

◆ ATOM_MAPPING_ID

CDPL.Chem.AtomProperty.ATOM_MAPPING_ID = CDPL.Base.LookupKey('ATOM_MAPPING_ID')

static

Specifies the atom-atom mapping ID used to relate reactant atoms to product atoms in a reaction.

Value Type: std::size_t

◆ MATCH_CONSTRAINTS

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

static

Specifies the substructure matching constraints associated with the atom.

Value Type: Chem.MatchConstraintList.SharedPointer

◆ MATCH_EXPRESSION

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

static

Specifies the substructure matching expression associated with the atom.

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

◆ MATCH_EXPRESSION_STRING

CDPL.Chem.AtomProperty.MATCH_EXPRESSION_STRING = CDPL.Base.LookupKey('MATCH_EXPRESSION_STRING')

static

Specifies a string representation of the substructure matching expression associated with the atom.

Value Type: std::string

◆ COMPONENT_GROUP_ID

CDPL.Chem.AtomProperty.COMPONENT_GROUP_ID = CDPL.Base.LookupKey('COMPONENT_GROUP_ID')

static

Specifies the ID of the component group the atom belongs to.

Value Type: std::size_t

Static Public Attributes

Detailed Description

Member Data Documentation

◆ NAME

◆ SYMBOL

◆ TYPE

◆ FORMAL_CHARGE

◆ ISOTOPE

◆ RADICAL_TYPE

◆ HYBRIDIZATION

◆ RING_FLAG

◆ AROMATICITY_FLAG

◆ UNPAIRED_ELECTRON_COUNT

◆ IMPLICIT_HYDROGEN_COUNT

◆ COORDINATES_2D

◆ COORDINATES_3D_ARRAY

◆ MORGAN_NUMBER

◆ CANONICAL_NUMBER

◆ CIP_PRIORITY

◆ SYMMETRY_CLASS

◆ STEREO_DESCRIPTOR

◆ STEREO_CENTER_FLAG

◆ CIP_CONFIGURATION

◆ MDL_PARITY

◆ MDL_DB_STEREO_CARE_FLAG

◆ SYBYL_TYPE

◆ MOL2_NAME

◆ MOL2_CHARGE

◆ MOL2_SUBSTRUCTURE_ID

◆ MOL2_SUBSTRUCTURE_NAME

◆ MOL2_SUBSTRUCTURE_SUBTYPE

◆ MOL2_SUBSTRUCTURE_CHAIN

◆ REACTION_CENTER_STATUS

◆ ATOM_MAPPING_ID

◆ MATCH_CONSTRAINTS

◆ MATCH_EXPRESSION

◆ MATCH_EXPRESSION_STRING

◆ COMPONENT_GROUP_ID