# HostGuestBindingAffinity¶

class propertyestimator.properties.HostGuestBindingAffinity(thermodynamic_state=None, phase=<PropertyPhase >, substance=None, value=None, uncertainty=None, source=None)[source]

A class representation of a host-guest binding affinity property

__init__(thermodynamic_state=None, phase=<PropertyPhase >, substance=None, value=None, uncertainty=None, source=None)

Constructs a new PhysicalProperty object.

Parameters
• thermodynamic_state (ThermodynamicState) – The thermodynamic state that the property was measured in.

• phase (PropertyPhase) – The phase that the property was measured in.

• substance (Substance) – The composition of the substance that was measured.

• value (pint.Quantity) – The value of the measured physical property.

• uncertainty (pint.Quantity) – The uncertainty in the measured value.

• source (Source) – The source of this property.

Methods

 __init__([thermodynamic_state, phase, …]) Constructs a new PhysicalProperty object. default_simulation_schema([existing_schema]) Returns the default calculation schema to use when estimating this class of property from direct simulations. from_json(file_path) Create this object from a JSON file. get_attributes([attribute_type]) Returns all attributes of a specific attribute_type. json([file_path, format]) Creates a JSON representation of this class. parse_json(string_contents[, encoding]) Parses a typed json string into the corresponding class structure. validate([attribute_type]) Validate the values of the attributes.

Attributes

 gradients The gradients of this property with respect to different force field parameters. id A unique identifier string assigned to this property metadata Additional metadata associated with this property. phase The phase / phases that this property was measured in. source The original source of this physical property. substance The substance that this property was measured estimated for. thermodynamic_state The thermodynamic state that this propertywas measured / estimated at. uncertainty The uncertainty in measured / estimated value of this property. value The measured / estimated value of this property.
static default_simulation_schema(existing_schema=None)[source]

Returns the default calculation schema to use when estimating this class of property from direct simulations.

Parameters

existing_schema (SimulationSchema, optional) – An existing schema whose settings to use. If set, the schema’s workflow_schema will be overwritten by this method.

Returns

The schema to follow when estimating this property.

Return type

SimulationSchema

classmethod from_json(file_path)

Create this object from a JSON file.

Parameters

file_path (str) – The path to load the JSON from.

Returns

The parsed class.

Return type

cls

classmethod get_attributes(attribute_type=None)

Returns all attributes of a specific attribute_type.

Parameters

attribute_type (type of Attribute, optional) – The type of attribute to search for.

Returns

The names of the attributes of the specified type.

Return type

list of str

gradients

The gradients of this property with respect to different force field parameters. The default value of this attribute is not set. This attribute is optional.

Type

list

id

A unique identifier string assigned to this property

Type

str

json(file_path=None, format=False)

Creates a JSON representation of this class.

Parameters
• file_path (str, optional) – The (optional) file path to save the JSON file to.

• format (bool) – Whether to format the JSON or not.

Returns

The JSON representation of this class.

Return type

str

metadata

Additional metadata associated with this property. All property metadata will be made accessible to estimation workflows. The default value of this attribute is not set. This attribute is optional.

Type

dict

classmethod parse_json(string_contents, encoding='utf8')

Parses a typed json string into the corresponding class structure.

Parameters
• string_contents (str or bytes) – The typed json string.

• encoding (str) – The encoding of the string_contents.

Returns

The parsed class.

Return type

Any

phase

The phase / phases that this property was measured in. The default value of this attribute is not set and must be set by the user..

Type

PropertyPhase

source

The original source of this physical property. The default value of this attribute is not set. This attribute is optional.

Type

Source

substance

The substance that this property was measured estimated for. The default value of this attribute is not set and must be set by the user..

Type

Substance

thermodynamic_state

The thermodynamic state that this propertywas measured / estimated at. The default value of this attribute is not set and must be set by the user..

Type

ThermodynamicState

uncertainty

The uncertainty in measured / estimated value of this property. The default value of this attribute is not set. This attribute is optional.

Type

Quantity

validate(attribute_type=None)

Validate the values of the attributes. If attribute_type is set, only attributes of that type will be validated.

Parameters

attribute_type (type of Attribute, optional) – The type of attribute to validate.

Raises
value

The measured / estimated value of this property. The default value of this attribute is not set and must be set by the user..

Type

Quantity