PropertyEstimatorSubmission¶
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class
propertyestimator.client.
PropertyEstimatorSubmission
(properties=None, force_field=None, options=None, parameter_gradient_keys=None)[source]¶ Represents a set of properties to be estimated by the server backend, the parameters which will be used to estimate them, and options about how the properties will be estimated.
Warning
This class is still heavily under development and is subject to rapid changes.
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properties
¶ The list of physical properties to estimate.
- Type
list of PhysicalProperty
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options
¶ The options which control how the properties are estimated.
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force_field
¶ The force field parameters used during the calculations.
- Type
openforcefield.typing.engines.smirnoff.ForceField
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__init__
(properties=None, force_field=None, options=None, parameter_gradient_keys=None)[source]¶ Constructs a new PropertyEstimatorSubmission object.
- Parameters
properties (list of PhysicalProperty) – The list of physical properties to estimate.
options (PropertyEstimatorOptions) – The options which control how the properties are estimated.
force_field (openforcefield.typing.engines.smirnoff.ForceField) – The force field parameters used during the calculations.
parameter_gradient_keys (list of ParameterGradientKey) – A list of references to all of the parameters which all observables should be differentiated with respect to.
Methods
__init__
([properties, force_field, options, …])Constructs a new PropertyEstimatorSubmission object.
json
()Creates a JSON representation of this class.
parse_json
(string_contents[, encoding])Parses a typed json string into the corresponding class structure.
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json
()¶ Creates a JSON representation of this class.
- Returns
The JSON representation of this class.
- Return type
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