Module annotation 

Typed per-atom annotations.

Structs

AnnotationColumn

One immutable typed annotation column with three-state validity.

AtomAnnotations

Custom per-atom columns, ordered by name for deterministic iteration.

Enums

AtomAnnotation

The supported physical types for a custom atom annotation.

Constants

AROMATIC_ATOM_ANNOTATION

Aromatic-atom flag assigned from a chemical component definition.

ATOM_RADIUS_ANNOTATION

Conventional custom column name for per-atom PQR radii.

AUTODOCK_TYPE_ANNOTATION

Conventional custom column name for AutoDock atom types.

COMPONENT_KIND_ANNOTATION

Component role assigned from a chemical component definition.

FORMAL_CHARGE_ANNOTATION

Formal charge assigned from a chemical component definition.

HBOND_ACCEPTOR_ANNOTATION

Hydrogen-bond acceptor role perceived from CCD connectivity and protonation.

HBOND_DONOR_ANNOTATION

Hydrogen-bond donor role perceived from CCD connectivity and protonation.

INSTANCE_ID_ANNOTATION

Per-atom stable identifier of the materialised chain copy an atom belongs to.

PAE_ANNOTATION

Conventional custom column name for per-atom predicted aligned error.

PARTIAL_CHARGE_ANNOTATION

Conventional custom column name for partial atomic charge.

PLDDT_ANNOTATION

Conventional custom column name for per-atom predicted confidence.

POLYMER_ATOM_ROLE_ANNOTATION

Explicit polymer atom role assigned from a CCD-aware or caller-supplied profile.

SEGMENT_ID_ANNOTATION

Conventional custom column name for atom segment identifiers.

STEREO_CONFIGURATION_ANNOTATION

Modelled stereochemical configuration anchored to component coordinates.