QSPR Model Discovery -- workflow structure only
Created: 2011-01-18 18:13:17
Last updated: 2011-01-18 18:24:36
see metadata in workflow spec.
graph structure only (no semantics).
Shows how the model discovery workflow fits the Taverna model
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Workflow Components
Authors (1)
Titles (1)
| QSPR Model Discovery -- workflow structure only |
Descriptions (2)
| replicates the structure of the QSPR model discovery workflow. Ref.: |
| replicates the structure of the QSPR model discovery workflow. Ref.: http://www.openqsar.com/ |
Dependencies (0)
Inputs (5)
| Name |
Description |
| cmpdSmiles |
|
| cmpdResponseData |
|
| _descriptorDirectives |
|
| compoundSetId |
|
| property |
|
Processors (4)
| Name |
Type |
Description |
| filterSmiles |
beanshell |
|
| constructTrainingFeed |
beanshell |
|
| generateDescriptors |
workflow |
|
| modelDiscovery |
workflow |
|
Beanshells (14)
| Name |
Description |
Inputs |
Outputs |
| filterSmiles |
|
cmpdResponseData
cmpdSmiles
|
cmpdSmiles
|
| constructTrainingFeed |
|
cmpdResponseData
descriptorFeed
|
trainingFeed
|
| filterFeatures |
|
trainingFeed
|
commentary
|
| stratifyData |
|
_trainingFeed
|
stratifiedTrainingFeed
|
| analyseCrossValidationResults |
|
modelId
featureList
commentary
modelTechnique
xvalidationPredictedversusActuals
property
dataSetId
|
modelId
featureList
commentary
modelTechnique
xValidationGraphic
Rsquared
error
|
| smilesToSD |
|
cmpdSmiles
|
cmpdSD
|
| calculateDescriptorsFromSDF |
|
_descriptorDirectives
cmpdSD
|
_descriptorFeed
commentary
|
| xvalidateModel |
|
SUCCESS_CONTROL
stratifiedTrainingFeed
CAPABILITY
technicalParameters
featureList
|
xvalidationPredictedversusActuals
error
|
| proceedWithModel |
|
error
modelTechnique
property
dataSetId
|
SUCCESS_CONTROL
minError
|
| SINK |
|
minError
|
|
| joinDescriptors |
|
consolidatedDescriptorFeed
descriptorFeed
commentary
|
_consolidatedDescriptorFeed
newDescriptorNames
trace
|
| preFilterDescriptors |
|
_descriptorDirectives
_consolidatedDescriptorFeed
newDescriptorNames
|
descriptorFeed
commentary
|
| buildModel |
|
commentary
trainingFeed
_continuationParameters
|
model
featureList
commentary
modelId
technicalParameters
modelTechnique
error
|
| proceedWithModel |
|
error
modelTechnique
property
dataSetId
|
SUCCESS_CONTROL
minError
|
Outputs (11)
| Name |
Description |
| model |
|
| modelId |
|
| descriptorsList |
|
| technicalParameters |
|
| xValidationGraphic |
|
| Rsquared |
|
| xvalidationPredictedversusActual |
|
| commentary |
|
| modelTechnique |
|
| error |
|
| trainingFeed |
|
Datalinks (21)
| Source |
Sink |
| cmpdSmiles |
filterSmiles:cmpdSmiles |
| cmpdResponseData |
filterSmiles:cmpdResponseData |
| generateDescriptors:descriptorFeed |
constructTrainingFeed:descriptorFeed |
| cmpdResponseData |
constructTrainingFeed:cmpdResponseData |
| filterSmiles:cmpdSmiles |
generateDescriptors:cmpdSmiles |
| _descriptorDirectives |
generateDescriptors:_descriptorDirectives |
| constructTrainingFeed:trainingFeed |
modelDiscovery:trainingFeed |
| generateDescriptors:commentary |
modelDiscovery:commentary |
| compoundSetId |
modelDiscovery:dataSetId |
| property |
modelDiscovery:property |
| modelDiscovery:model |
model |
| modelDiscovery:modelId |
modelId |
| modelDiscovery:featureList |
descriptorsList |
| modelDiscovery:technicalParameters |
technicalParameters |
| modelDiscovery:xValidationGraphic |
xValidationGraphic |
| modelDiscovery:Rsquared |
Rsquared |
| modelDiscovery:xvalidationPredictedversusActuals |
xvalidationPredictedversusActual |
| modelDiscovery:commentary |
commentary |
| modelDiscovery:modelTechnique |
modelTechnique |
| modelDiscovery:error |
error |
| modelDiscovery:trainingFeed |
trainingFeed |
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licensed under:
Version 1 (earliest)
(of 2)
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