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)