API

Documentation for each of the classes contained within the openff.evaluator framework.

Client Side API

Exceptions

EvaluatorException

A serializable wrapper around an Exception.

Server Side API

Physical Property API

`PhysicalProperty`	Represents the value of any physical property and it's uncertainty if provided.
`PropertyPhase`	An enum describing the phase that a property was collected in.
`Source`	Container class for information about how a property was measured / calculated.
`CalculationSource`	Contains any metadata about how a physical property was calculated.
`MeasurementSource`	Contains any metadata about how a physical property was measured by experiment.

Built-in Properties

Substance Definition

`Substance`	Defines the components, their amounts, and their roles in a system.
`Component`	Defines a single component in a chemical system, as well as it's role within the system (if any).
`Amount`	A representation of the amount of a given component in a Substance.
`ExactAmount`	The exact number of instances of a Component in a Substance.
`MoleFraction`	The mole fraction of a Component in a Substance.

State Definition

ThermodynamicState

Data specifying a physical thermodynamic state obeying Boltzmann statistics.

Data Set API

PhysicalPropertyDataSet

An object for storing and curating data sets of both physical property measurements and estimated.

NIST ThermoML Archive

`ThermoMLDataSet`	A dataset of physical property measurements created from a ThermoML dataset.
`register_thermoml_property`	A function used to map a property from the ThermoML archive to an internal PhysicalProperty object of the correct type.
`thermoml_property`	A decorator which wraps around the register_thermoml_property method.

Taproom

Data Set Curation

`CurationComponent`	A base component for curation components which apply a particular operation (such as filtering or data conversion) to a data set.
`CurationComponentSchema`	A base class for schemas which specify how particular curation components should be applied to a data set.

`CurationWorkflow`	A convenience class for applying a set of curation components sequentially to a data set.
`CurationWorkflowSchema`	A schemas which encodes how a set of curation components should be applied sequentially to a data set.

Filtering

`FilterDuplicatesSchema`
`FilterDuplicates`	A component to remove duplicate data points (within a specified precision) from a data set.
`FilterByTemperatureSchema`
`FilterByTemperature`	A component which will filter out data points which were measured outside of a specified temperature range
`FilterByPressureSchema`
`FilterByPressure`	A component which will filter out data points which were measured outside of a specified pressure range.
`FilterByMoleFractionSchema`
`FilterByMoleFraction`	A component which will filter out data points which were measured outside of a specified mole fraction range.
`FilterByRacemicSchema`
`FilterByRacemic`	A component which will filter out data points which were measured for racemic mixtures.
`FilterByElementsSchema`
`FilterByElements`	A component which will filter out data points which were measured for systems which contain specific elements.
`FilterByPropertyTypesSchema`
`FilterByPropertyTypes`	A component which will apply a filter which only retains properties of specified types.
`FilterByStereochemistrySchema`
`FilterByStereochemistry`	A component which filters out data points measured for systems whereby the stereochemistry of a number of components is undefined.
`FilterByChargedSchema`
`FilterByCharged`	A component which filters out data points measured for substances where any of the constituent components have a net non-zero charge.
`FilterByIonicLiquidSchema`
`FilterByIonicLiquid`	A component which filters out data points measured for substances which contain or are classed as an ionic liquids.
`FilterBySmilesSchema`
`FilterBySmiles`	A component which filters the data set so that it only contains either a specific set of smiles, or does not contain any of a set of specifically excluded smiles.
`FilterBySmirksSchema`
`FilterBySmirks`	A component which filters a data set so that it only contains measurements made for molecules which contain (or don't) a set of chemical environments represented by SMIRKS patterns.
`FilterByNComponentsSchema`
`FilterByNComponents`	A component which filters out data points measured for systems with specified number of components.
`FilterBySubstancesSchema`
`FilterBySubstances`	A component which filters the data set so that it only contains properties measured for particular substances.
`FilterByEnvironmentsSchema`
`FilterByEnvironments`	A component which filters a data set so that it only contains measurements made for substances which contain specific chemical environments.

FreeSolv

ThermoML

`ImportThermoMLDataSchema`
`ImportThermoMLData`	A component which will import all supported data from the NIST ThermoML archive for (optionally) specified journals.

Data Point Selection

`SelectSubstancesSchema`
`SelectSubstances`	A component for selecting a specified number data points which were measured for systems containing a specified set of chemical functionalities.
`SelectDataPointsSchema`
`SelectDataPoints`	A component for selecting a set of data points which are measured as close as possible to a particular set of states.
`State`
`TargetState`
`FingerPrintType`	An enumeration.

Data Conversion

`ConvertExcessDensityDataSchema`
`ConvertExcessDensityData`	A component for converting binary mass density data to excess molar volume data and vice versa where pure density data measured for the components is available.

Force Field API

Gradient Estimation

Calculation Layers API

Built-in Calculation Layers

Calculation Backends API

Dask Backends

Storage API

Built-in Storage Backends

Data Classes

Data Queries

Attributes

Workflow API

Schemas

Attributes

Placeholder Values

Built-in Workflow Protocols

Analysis

Coordinate Generation

Force Field Assignment

Gradients

Groups

Miscellaneous

OpenMM

Paprika

Reweighting

Simulation

Storage

YANK Free Energies

Workflow Construction Utilities

Attribute Utilities

`Attribute`	A custom descriptor used to add useful metadata to class attributes.
`AttributeClass`	A base class for objects which require well defined attributes with additional metadata.
`UNDEFINED`	A custom type used to differentiate between `None` values, and an undeclared optional value.
`PlaceholderValue`	A class to act as a place holder for an attribute whose value is not known a priori, but will be set later by some specialised code.

Observable Utilities

Plug-in Utilities

Plug-ins

`register_default_plugins`	Registers the built-in workflow protocols, calculation layers and physical properties with the plugin system.
`register_external_plugins`	Registers any supported plugins found in external packages with the plugin system.