QSPR Model Discovery -- workflow structure only
Created: 2011-01-18 18:13:17
Last updated: 2011-01-18 18:24:36
replicates the structure of the QSPR model discovery workflow. Ref.:
replicates the structure of the QSPR model discovery workflow. Ref.:
http://www.openqsar.com/
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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 2 (latest)
(of 2)
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