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                #! /usr/bin/env python  | 
            
                            
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                #  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                # Copyright (C) 2016 Rich Lewis <[email protected]>  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                # License: 3-clause BSD  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                import matplotlib.pyplot as plt  | 
            
                            
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                from .. import descriptors  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from .. import core  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from .. import vis  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from ipywidgets import Dropdown, Text, VBox, HBox, Valid, HTML  | 
            
                            
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                from IPython import get_ipython  | 
            
                            
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                from IPython.display import clear_output, display  | 
            
                            
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                class Visualizer(object):  | 
            
                            
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                    def __init__(self, fper='morgan', smiles='c1ccccc1O', dpi=200):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.initialize_ipython()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        if isinstance(fper, str):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            self.fper = descriptors.get(fper)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        else:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            self.fper = fper  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.smiles_input = Text(smiles, description='smiles')  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.smiles_input.on_submit(self.update_smiles)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.smiles_input.observe(self.typing)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.valid = Valid(True)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.dropdown = Dropdown(options=[], description='bit')  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.dropdown.observe(self.plot)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.dpi_input = Text(str(dpi), description='dpi')  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.dpi_input.on_submit(self.plot)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.ui = VBox([  | 
            
                            
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                            HTML('<h2>Visualizer</h2>'), | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            HBox([self.smiles_input, self.valid]),  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            self.dropdown,  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            self.dpi_input])  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.update_smiles(None)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.display()  | 
            
            
                                                                                                            
                                                                
            
                                    
            
            
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                    def initialize_ipython(self):  | 
            
                            
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                        ipython = get_ipython()  | 
            
            
                                                                        
                            
            
                                    
            
            
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                        try:  | 
            
            
                                                                        
                            
            
                                    
            
            
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                            ipython.magic('matplotlib inline') | 
            
            
                                                                        
                            
            
                                    
            
            
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                        except:  | 
            
                            
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                            pass  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def typing(self, _):  | 
            
                            
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                        self.valid.visible = False  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    @property  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def dpi(self):  | 
            
                            
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                        try:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            return int(self.dpi_input.value)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        except:  | 
            
                            
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                            return 50  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    @dpi.setter  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def dpi(self, value):  | 
            
                            
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                        self.dpi_input.value = str(value)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def display(self):  | 
            
                            
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                        display(self.ui)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def update_smiles(self, _):  | 
            
                            
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                        try:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            self._mol = core.Mol.from_smiles(self.smiles_input.value)  | 
            
                            
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                            self.valid.value = True  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        except ValueError:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            self.valid.value = False  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            return  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        finally:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            self.valid.visible = True  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        return self.calculate()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def calculate(self):  | 
            
                            
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                        fp = self.fper.transform(self.mol)  | 
            
                            
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                        self.fp = fp[fp == 1].index  | 
            
                            
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                        self.fpg = self.fper.grad(self.mol).ix[self.fp]  | 
            
                            
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                        return self.update_dropdown()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def update_dropdown(self):  | 
            
                            
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                        self.dropdown.options.append(self.fp[0])  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.dropdown.value = self.fp[0]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.dropdown.options = self.fp.tolist()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        return self.plot(self.dropdown.value)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    @property  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def mol(self):  | 
            
                            
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                        return self._mol  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    @mol.setter  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def mol(self, mol):  | 
            
                            
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                        self._mol = mol  | 
            
                            
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                        self.smiles_input.value = mol.to_smiles()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.calculate()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    @property  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def current_smiles(self):  | 
            
                            
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                        return self.smiles_input.value  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    @property  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def current_bit(self):  | 
            
                            
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                        return self.dropdown.value  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def plot(self, _):  | 
            
                            
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                        clear_output()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                 | 
                        plt.clf()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    115
                 | 
                                    
                                                     | 
                
                 | 
                        plt.rcParams['savefig.dpi'] = self.dpi  | 
            
            
                                                                                                            
                                                                
            
                                    
            
            
                | 
                    116
                 | 
                                    
                                                     | 
                
                 | 
                        vis.plot_weights(self.mol, self.fpg.ix[self.current_bit], quality=4, ax=plt.gca())  | 
            
            
                                                        
            
                                    
            
            
                | 
                    117
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                        
The coding style of this project requires that you add a docstring to this code element. Below, you find an example for methods:
If you would like to know more about docstrings, we recommend to read PEP-257: Docstring Conventions.