jpandas.py 文件源码

def predict( self, new_smiles, mode = {'tool': 'sklearn', 'type': 'ridge', 'alpha': 0.5}):
        """
        predict for new smiles codes
        """
        if mode['type'].lower() == 'ridge':
            clf = linear_model.Ridge( alpha = mode['alpha'])
        else:
            raise TypeError('The requested mode is not supported yet.')

        #Find an weight vector
        clf.fit( self.xM, self.yV)

        #Predict for new molecules
        new_xM = jchem.gfpM( new_smiles)
        new_yV_pred = clf.predict( new_xM)

        return new_yV_pred