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

Variables
CDPL_CHEM_API const Base::LookupKey	NAME
	Specifies the name of the atom. More...

CDPL_CHEM_API const Base::LookupKey	SYMBOL
	Specifies the element symbol of the atom. More...

CDPL_CHEM_API const Base::LookupKey	TYPE
	Specifies the atom type (see namespace Chem::AtomType). More...

CDPL_CHEM_API const Base::LookupKey	FORMAL_CHARGE
	Specifies the formal charge of the atom. More...

CDPL_CHEM_API const Base::LookupKey	ISOTOPE
	Specifies the isotopic mass number of the atom. More...

CDPL_CHEM_API const Base::LookupKey	RADICAL_TYPE
	Specifies the radical type of the atom (see namespace Chem::RadicalType). More...

CDPL_CHEM_API const Base::LookupKey	HYBRIDIZATION
	Specifies the hybridization state of the atom (see namespace Chem::HybridizationState). More...

CDPL_CHEM_API const Base::LookupKey	RING_FLAG
	Specifies whether the atom is a member of any ring. More...

CDPL_CHEM_API const Base::LookupKey	AROMATICITY_FLAG
	Specifies whether the atom is a member of an aromatic ring system. More...

CDPL_CHEM_API const Base::LookupKey	UNPAIRED_ELECTRON_COUNT
	Specifies the number of unpaired electrons of the atom. More...

CDPL_CHEM_API const Base::LookupKey	IMPLICIT_HYDROGEN_COUNT
	Specifies the number of implicit hydrogens attached to the atom. More...

CDPL_CHEM_API const Base::LookupKey	COORDINATES_2D
	Specifies the 2D coordinates of the atom. More...

CDPL_CHEM_API const Base::LookupKey	COORDINATES_3D_ARRAY
	Specifies an array with the 3D coordinates of the atom for one or more molecular conformations. More...

CDPL_CHEM_API const Base::LookupKey	MORGAN_NUMBER
	Specifies the Morgan extended connectivity value of the atom. More...

CDPL_CHEM_API const Base::LookupKey	CANONICAL_NUMBER
	Specifies the canonical numbering of the atom. More...

CDPL_CHEM_API const Base::LookupKey	CIP_PRIORITY
	Specifies the CIP priority of the atom. More...

CDPL_CHEM_API const Base::LookupKey	SYMMETRY_CLASS
	Specifies the topological symmetry class of the atom. More...

CDPL_CHEM_API const Base::LookupKey	STEREO_DESCRIPTOR
	Specifies the stereochemical descriptor of the atom. More...

CDPL_CHEM_API const Base::LookupKey	STEREO_CENTER_FLAG
	Specifies whether the atom is a stereogenic center. More...

CDPL_CHEM_API const Base::LookupKey	CIP_CONFIGURATION
	Specifies the CIP stereochemical configuration label of the atom (see namespace Chem::CIPDescriptor). More...

CDPL_CHEM_API const Base::LookupKey	MDL_PARITY
	Specifies the MDL stereo parity of the atom (see namespace Chem::MDLParity). More...

CDPL_CHEM_API const Base::LookupKey	MDL_DB_STEREO_CARE_FLAG
	Specifies the value of the MDL stereo care flag of the atom. More...

CDPL_CHEM_API const Base::LookupKey	SYBYL_TYPE
	Specifies the SYBYL atom type (see namespace Chem::SybylAtomType). More...

CDPL_CHEM_API const Base::LookupKey	MOL2_CHARGE
	Specifies the atomic partial charge as read from or written to a Sybyl MOL2 file. More...

CDPL_CHEM_API const Base::LookupKey	MOL2_NAME
	Specifies the atom name as read from or written to a Sybyl MOL2 file. More...

CDPL_CHEM_API const 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...

CDPL_CHEM_API const 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...

CDPL_CHEM_API const 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...

CDPL_CHEM_API const 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...

CDPL_CHEM_API const Base::LookupKey	REACTION_CENTER_STATUS
	Specifies the reaction center status of the atom (see namespace Chem::ReactionCenterStatus). More...

CDPL_CHEM_API const Base::LookupKey	ATOM_MAPPING_ID
	Specifies the atom-atom mapping ID used to relate reactant atoms to product atoms in a reaction. More...

CDPL_CHEM_API const Base::LookupKey	MATCH_CONSTRAINTS
	Specifies the substructure matching constraints associated with the atom. More...

CDPL_CHEM_API const Base::LookupKey	MATCH_EXPRESSION
	Specifies the substructure matching expression associated with the atom. More...

CDPL_CHEM_API const Base::LookupKey	MATCH_EXPRESSION_STRING
	Specifies a string representation of the substructure matching expression associated with the atom. More...

CDPL_CHEM_API const 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.

Variable Documentation

◆ NAME

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

extern

Specifies the name of the atom.

Value Type: std::string

◆ SYMBOL

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::SYMBOL

extern

Specifies the element symbol of the atom.

Value Type: std::string

◆ TYPE

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::TYPE

extern

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

Value Type: unsigned int

◆ FORMAL_CHARGE

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::FORMAL_CHARGE

extern

Specifies the formal charge of the atom.

Value Type: long

◆ ISOTOPE

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::ISOTOPE

extern

Specifies the isotopic mass number of the atom.

Value Type: std::size_t

◆ RADICAL_TYPE

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::RADICAL_TYPE

extern

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

Value Type: unsigned int

◆ HYBRIDIZATION

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::HYBRIDIZATION

extern

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

Value Type: unsigned int

◆ RING_FLAG

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::RING_FLAG

extern

Specifies whether the atom is a member of any ring.

Value Type: bool

◆ AROMATICITY_FLAG

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::AROMATICITY_FLAG

extern

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

Value Type: bool

◆ UNPAIRED_ELECTRON_COUNT

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::UNPAIRED_ELECTRON_COUNT

extern

Specifies the number of unpaired electrons of the atom.

Value Type: std::size_t

◆ IMPLICIT_HYDROGEN_COUNT

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::IMPLICIT_HYDROGEN_COUNT

extern

Specifies the number of implicit hydrogens attached to the atom.

Value Type: std::size_t

◆ COORDINATES_2D

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::COORDINATES_2D

extern

Specifies the 2D coordinates of the atom.

Value Type: Math::Vector2D

◆ COORDINATES_3D_ARRAY

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::COORDINATES_3D_ARRAY

extern

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_API const Base::LookupKey CDPL::Chem::AtomProperty::MORGAN_NUMBER

extern

Specifies the Morgan extended connectivity value of the atom.

Value Type: std::size_t

◆ CANONICAL_NUMBER

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::CANONICAL_NUMBER

extern

Specifies the canonical numbering of the atom.

Value Type: std::size_t

◆ CIP_PRIORITY

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::CIP_PRIORITY

extern

Specifies the CIP priority of the atom.

Value Type: std::size_t

◆ SYMMETRY_CLASS

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::SYMMETRY_CLASS

extern

Specifies the topological symmetry class of the atom.

Value Type: std::size_t

◆ STEREO_DESCRIPTOR

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::STEREO_DESCRIPTOR

extern

Specifies the stereochemical descriptor of the atom.

Value Type: Chem::StereoDescriptor

◆ STEREO_CENTER_FLAG

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::STEREO_CENTER_FLAG

extern

Specifies whether the atom is a stereogenic center.

Value Type: bool

◆ CIP_CONFIGURATION

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::CIP_CONFIGURATION

extern

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

Value Type: unsigned int

◆ MDL_PARITY

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::MDL_PARITY

extern

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

Value Type: unsigned int

◆ MDL_DB_STEREO_CARE_FLAG

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::MDL_DB_STEREO_CARE_FLAG

extern

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

Value Type: bool

◆ SYBYL_TYPE

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::SYBYL_TYPE

extern

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

Value Type: unsigned int

◆ MOL2_CHARGE

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::MOL2_CHARGE

extern

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

Value Type: double

◆ MOL2_NAME

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::MOL2_NAME

extern

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

Value Type: std::string

◆ MOL2_SUBSTRUCTURE_ID

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::MOL2_SUBSTRUCTURE_ID

extern

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_API const Base::LookupKey CDPL::Chem::AtomProperty::MOL2_SUBSTRUCTURE_NAME

extern

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_API const Base::LookupKey CDPL::Chem::AtomProperty::MOL2_SUBSTRUCTURE_SUBTYPE

extern

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_API const Base::LookupKey CDPL::Chem::AtomProperty::MOL2_SUBSTRUCTURE_CHAIN

extern

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_API const Base::LookupKey CDPL::Chem::AtomProperty::REACTION_CENTER_STATUS

extern

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

Value Type: unsigned int

◆ ATOM_MAPPING_ID

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::ATOM_MAPPING_ID

extern

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_API const Base::LookupKey CDPL::Chem::AtomProperty::MATCH_CONSTRAINTS

extern

Specifies the substructure matching constraints associated with the atom.

Value Type: Chem::MatchConstraintList::SharedPointer

◆ MATCH_EXPRESSION

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

extern

Specifies the substructure matching expression associated with the atom.

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

◆ MATCH_EXPRESSION_STRING

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::MATCH_EXPRESSION_STRING

extern

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

Value Type: std::string

◆ COMPONENT_GROUP_ID

CDPL_CHEM_API const Base::LookupKey CDPL::Chem::AtomProperty::COMPONENT_GROUP_ID

extern

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

Value Type: std::size_t

Variables

Detailed Description

Variable 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_CHARGE

◆ MOL2_NAME

◆ 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