API
Documentation for each of the classes contained within the openff.evaluator framework.
Client Side API
Exceptions
A serializable wrapper around an Exception. |
Server Side API
Physical Property API
Represents the value of any physical property and it's uncertainty if provided. |
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An enum describing the phase that a property was collected in. |
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Container class for information about how a property was measured / calculated. |
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Contains any metadata about how a physical property was calculated. |
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Contains any metadata about how a physical property was measured by experiment. |
Built-in Properties
Substance Definition
Defines the components, their amounts, and their roles in a system. |
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Defines a single component in a chemical system, as well as it's role within the system (if any). |
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A representation of the amount of a given component in a Substance. |
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The exact number of instances of a Component in a Substance. |
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The mole fraction of a Component in a Substance. |
State Definition
Data specifying a physical thermodynamic state obeying Boltzmann statistics. |
Data Set API
An object for storing and curating data sets of both physical property measurements and estimated. |
NIST ThermoML Archive
A dataset of physical property measurements created from a ThermoML dataset. |
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A function used to map a property from the ThermoML archive to an internal PhysicalProperty object of the correct type. |
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A decorator which wraps around the register_thermoml_property method. |
Taproom
Data Set Curation
Filtering
FreeSolv
ThermoML
Data Point Selection
Data Conversion
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
A custom descriptor used to add useful metadata to class attributes. |
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A base class for objects which require well defined attributes with additional metadata. |
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A custom type used to differentiate between |
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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
Registers the built-in workflow protocols, calculation layers and physical properties with the plugin system. |
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Registers any supported plugins found in external packages with the plugin system. |