Interaction

An immutable record for one detected molecular interaction.

from proteinmotion import Interaction

Constructor

Interaction(
    a: int,
    b: int,
    distance: float,
    kind: str,
    angle: float | None=None,
    energy: float | None=None,
    hydrogen: int | None=None,
    inferred_hydrogen: bool=False,
)

Parameters

Parameter	Default	Description
`a`int	Required	Zero-based first atom index.
`b`int	Required	Zero-based second atom index.
`distance`float	Required	Distance in ångströms.
`kind`str	Required	"hydrogen_bond", "attractive", or "repulsive".
`angle`float \| None	`None`	D–H–A angle in degrees, or None for electrostatics.
`energy`float \| None	`None`	Pair energy in kcal/mol, or None for a hydrogen bond.
`hydrogen`int \| None	`None`	Explicit hydrogen atom index, or None.
`inferred_hydrogen`bool	`False`	Whether the hydrogen position was inferred.

Attributes

Name	Description
`a`	Zero-based first atom index.
`b`	Zero-based second atom index.
`distance`	Distance in ångströms.
`kind`	"hydrogen_bond", "attractive", or "repulsive".
`angle`	D–H–A angle in degrees, or None for electrostatics.
`energy`	Pair energy in kcal/mol, or None for a hydrogen bond.
`hydrogen`	Explicit hydrogen atom index, or None.
`inferred_hydrogen`	Whether the hydrogen position was inferred.

Methods and properties

Name	Description
as_dict()method	Convert the immutable interaction record to a dictionary.

as_dict()

View source

Interaction.as_dict()

Convert the immutable interaction record to a dictionary.

Returns: dict