Documentation for each of the classes contained within the openff.evaluator framework.
openff.evaluator.client
EvaluatorClient BatchMode ConnectionOptions Request RequestOptions RequestResult
Exceptions
openff.evaluator.utils.exceptions
EvaluatorException
openff.evaluator.server
EvaluatorServer Batch
openff.evaluator.datasets
PhysicalProperty PropertyPhase Source CalculationSource MeasurementSource
Built-in Properties
openff.evaluator.properties
Density ExcessMolarVolume DielectricConstant EnthalpyOfMixing EnthalpyOfVaporization SolvationFreeEnergy HostGuestBindingAffinity
Substance Definition
openff.evaluator.substances
Substance Component Amount ExactAmount MoleFraction
State Definition
openff.evaluator.thermodynamics
ThermodynamicState
openff.evaluator.datasets
PhysicalPropertyDataSet
NIST ThermoML Archive
openff.evaluator.datasets.thermoml
ThermoMLDataSet register_thermoml_property thermoml_property
Data Set Curation
openff.evaluator.datasets.curation.components
CurationComponent CurationComponentSchema
openff.evaluator.datasets.curation.workflow
CurationWorkflow CurationWorkflowSchema
Filtering
openff.evaluator.datasets.curation.components.filtering
FilterDuplicatesSchema FilterDuplicates FilterByTemperatureSchema FilterByTemperature FilterByPressureSchema FilterByPressure FilterByMoleFractionSchema FilterByMoleFraction FilterByRacemicSchema FilterByRacemic FilterByElementsSchema FilterByElements FilterByPropertyTypesSchema FilterByPropertyTypes FilterByStereochemistrySchema FilterByStereochemistry FilterByChargedSchema FilterByCharged FilterByIonicLiquidSchema FilterByIonicLiquid FilterBySmilesSchema FilterBySmiles FilterBySmirksSchema FilterBySmirks FilterByNComponentsSchema FilterByNComponents FilterBySubstancesSchema FilterBySubstances FilterByEnvironmentsSchema FilterByEnvironments
FreeSolv
openff.evaluator.datasets.curation.components.freesolv
ImportFreeSolvSchema ImportFreeSolv
ThermoML
openff.evaluator.datasets.curation.components.thermoml
ImportThermoMLDataSchema ImportThermoMLData
Data Point Selection
openff.evaluator.datasets.curation.components.selection
SelectSubstancesSchema SelectSubstances SelectDataPointsSchema SelectDataPoints State TargetState FingerPrintType
Data Conversion
openff.evaluator.datasets.curation.components.conversion
ConvertExcessDensityDataSchema ConvertExcessDensityData
openff.evaluator.forcefield
ForceFieldSource SmirnoffForceFieldSource TLeapForceFieldSource LigParGenForceFieldSource
Gradient Estimation
openff.evaluator.forcefield
ParameterGradientKey ParameterGradient
openff.evaluator.layers
CalculationLayer CalculationLayerResult CalculationLayerSchema calculation_layer register_calculation_layer register_calculation_schema
Built-in Calculation Layers
openff.evaluator.layers.workflow
WorkflowCalculationLayer WorkflowCalculationSchema
openff.evaluator.layers.simulation
SimulationLayer SimulationSchema
openff.evaluator.layers.reweighting
ReweightingLayer ReweightingSchema default_storage_query
openff.evaluator.backends
CalculationBackend ComputeResources QueueWorkerResources
Dask Backends
openff.evaluator.backends.dask
BaseDaskBackend BaseDaskJobQueueBackend DaskLocalCluster DaskLSFBackend DaskPBSBackend
openff.evaluator.storage
StorageBackend
Built-in Storage Backends
openff.evaluator.storage
LocalFileStorage
Data Classes
openff.evaluator.storage.data
BaseStoredData HashableStoredData ForceFieldData ReplaceableData StoredSimulationData
Data Queries
openff.evaluator.storage.query
BaseDataQuery SubstanceQuery ForceFieldQuery SimulationDataQuery
Attributes
openff.evaluator.storage.attributes
FilePath StorageAttribute QueryAttribute
openff.evaluator.workflow
Workflow WorkflowException WorkflowGraph WorkflowResult Protocol ProtocolGraph ProtocolGroup workflow_protocol register_workflow_protocol
Schemas
openff.evaluator.workflow.schemas
ProtocolSchema ProtocolGroupSchema ProtocolReplicator WorkflowSchema
Attributes
openff.evaluator.workflow.attributes
BaseMergeBehaviour MergeBehaviour InequalityMergeBehaviour InputAttribute OutputAttribute
Placeholder Values
openff.evaluator.workflow.utils
ReplicatorValue ProtocolPath
Analysis
openff.evaluator.protocols.analysis
AveragePropertyProtocol AverageTrajectoryProperty ExtractAverageStatistic ExtractUncorrelatedData ExtractUncorrelatedTrajectoryData ExtractUncorrelatedStatisticsData
Coordinate Generation
openff.evaluator.protocols.coordinates
BuildCoordinatesPackmol SolvateExistingStructure BuildDockedCoordinates
Force Field Assignment
openff.evaluator.protocols.forcefield
BaseBuildSystem BuildSmirnoffSystem BuildLigParGenSystem BuildTLeapSystem
Gradients
openff.evaluator.protocols.gradients
BaseGradientPotentials CentralDifferenceGradient
Groups
openff.evaluator.protocols.groups
ConditionalGroup
Miscellaneous
openff.evaluator.protocols.miscellaneous
AddValues SubtractValues MultiplyValue DivideValue WeightByMoleFraction FilterSubstanceByRole
OpenMM
openff.evaluator.protocols.openmm
OpenMMEnergyMinimisation OpenMMSimulation OpenMMReducedPotentials OpenMMGradientPotentials
Reweighting
openff.evaluator.protocols.reweighting
ConcatenateTrajectories ConcatenateStatistics BaseReducedPotentials BaseMBARProtocol ReweightStatistics
Simulation
openff.evaluator.protocols.simulation
BaseEnergyMinimisation BaseSimulation
Storage
openff.evaluator.protocols.storage
UnpackStoredSimulationData
YANK Free Energies
openff.evaluator.protocols.yank
BaseYankProtocol LigandReceptorYankProtocol SolvationYankProtocol
openff.evaluator.protocols.utils
BaseReweightingProtocols BaseSimulationProtocols generate_base_reweighting_protocols generate_base_simulation_protocols generate_gradient_protocol_group
openff.evaluator.attributes
Attribute AttributeClass UNDEFINED PlaceholderValue
Plug-ins
openff.evaluator.plugins
register_default_plugins register_external_plugins