def createExport(self, export_id):
instance = MolSetExport.objects.get(pk=export_id)
exporter_class, exporter_module = getObjectAndModuleFromFullName(
instance.exporter.classPath)
exporter = exporter_class(instance, ProgressRecorder(self))
file = exporter.saveFile()
return {
"file": file.file.name,
"errors": [repr(x) for x in exporter.errors]
}
def createMap(self, model_id, builder_class):
instance = Map.objects.get(pk=model_id)
builder_class = getObjectAndModuleFromFullName(builder_class)[0]
recorder = ProgressRecorder(self)
builder = builder_class(instance, recorder)
builder.build()
return {
"errors": [repr(x) for x in builder.errors],
"mapName": instance.name,
"mapID": instance.id,
}
def updateMolSet(self, molset_id, updater_class, updater_kwargs=None):
if not updater_kwargs:
updater_kwargs = dict()
instance = MolSet.objects.get(pk=molset_id)
updater_class, updater_module = getObjectAndModuleFromFullName(
updater_class)
updater = updater_class(instance, ProgressRecorder(self), **updater_kwargs)
count = updater.updateInstance()
return {
"populationSize": count,
"errors": [repr(x) for x in updater.errors]
}
def __init__(self,
instance,
progress_recorder=None,
parser_class=None,
instance_file_attr='file'):
super().__init__(instance, progress_recorder=progress_recorder)
if not parser_class:
raise InvalidParserException(
'No file parser specified for FileInitializer!')
self.parserClass = getObjectAndModuleFromFullName(parser_class)[0]
self.parser = self.parserClass(getattr(instance, instance_file_attr),
instance)
def predictWithQSARModel(self, predictions_id, builder_class):
instance = ModelActivitySet.objects.get(pk=predictions_id)
model = QSARModel.objects.get(pk=instance.model.id)
builder_class = getObjectAndModuleFromFullName(builder_class)[0]
recorder = ProgressRecorder(self)
builder = builder_class(model, recorder)
builder.populateActivitySet(instance)
return {
"errors": [repr(x) for x in builder.errors],
"modelName": model.name,
"modelID": model.id,
"activitySetName": instance.name,
"activitySetID": instance.id,
}
def populateMolSet(self,
molset_id,
initializer_class,
initializer_kwargs=None):
if not initializer_kwargs:
initializer_kwargs = dict()
instance = MolSet.objects.get(pk=molset_id)
initializer_class, initializer_module = getObjectAndModuleFromFullName(
initializer_class)
initializer = initializer_class(instance, ProgressRecorder(self),
**initializer_kwargs)
count = initializer.populateInstance()
return {
"populationSize": count,
"errors": [repr(x) for x in initializer.errors]
}
def buildDrugExModel(self, model_id, builder_class, model_class):
# get the builder
model_class = getattr(models, model_class)
instance = model_class.objects.get(pk=model_id)
builder_class = getObjectAndModuleFromFullName(builder_class)[0]
recorder = ProgressRecorder(self)
if hasattr(instance, 'parent'):
builder = builder_class(instance, instance.parent, progress=recorder)
else:
builder = builder_class(instance, progress=recorder)
# build the model
try:
builder.build()
except Exception as exp:
raise exp
return {
"errors": [repr(x) for x in builder.errors],
"DrExModelName": instance.name,
"DrExModelID": instance.id,
}
