Ejemplo n.º 1
0
    def getClabTask(self, smiles):
        if "clab" not in DescMethodsAvailable:
            return
        self.getSmilesData(smiles) 

        # C-Lab descriptors
        self.exToPred = ClabUtilities.appendCLabTasks(self.clabTasks, self.smilesData)
Ejemplo n.º 2
0
    def getClabTask(self, smiles):
        if "clab" not in DescMethodsAvailable:
            return
        self.getSmilesData(smiles) 

        # C-Lab descriptors
        self.exToPred = ClabUtilities.appendCLabTasks(self.clabTasks, self.smilesData)
Ejemplo n.º 3
0
    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)
Ejemplo n.º 4
0
    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)