def getClabTask(self, smiles):
if "clab" not in DescMethodsAvailable:
return
self.getSmilesData(smiles)
# C-Lab descriptors
self.exToPred = ClabUtilities.appendCLabTasks(self.clabTasks, self.smilesData)
def getClabTask(self, smiles):
if "clab" not in DescMethodsAvailable:
return
self.getSmilesData(smiles)
# C-Lab descriptors
self.exToPred = ClabUtilities.appendCLabTasks(self.clabTasks, self.smilesData)
def getClabTasksAndSignatures(self, smiles):
if "clab" not in DescMethodsAvailable or "sign" not in DescMethodsAvailable:
return
self.getSmilesData(smiles)
# Signatures
preCalcData = dataUtilities.DataTable(self.preDefSignatureFile)
startHeight = 0
endHeight = 1
dataSign = getSignatures.getSignatures(self.smilesData, startHeight, endHeight, preCalcData)
# C-Lab descriptors
self.exToPred = ClabUtilities.appendCLabTasks(self.clabTasks, dataSign)
def getClabTasksAndSignatures(self, smiles):
if "clab" not in DescMethodsAvailable or "sign" not in DescMethodsAvailable:
return
self.getSmilesData(smiles)
# Signatures
preCalcData = dataUtilities.DataTable(self.preDefSignatureFile)
startHeight = 0
endHeight = 1
dataSign = getSignatures.getSignatures(self.smilesData, startHeight, endHeight, preCalcData)
# C-Lab descriptors
self.exToPred = ClabUtilities.appendCLabTasks(self.clabTasks, dataSign)
