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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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                """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                # skchem.features.descriptors.decorators  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                Decorators for descriptors in scikit-chem.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                import inspect  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from functools import wraps  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from collections import OrderedDict, defaultdict  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                import pandas as pd  | 
            
                            
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                def requires_h_depleted(func):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    """ Decorate a function that requires an h-depleted graph.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    This will check if the molecule argument is h-depleted, and will  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    memoize a depleted version if it is not, and pass it to the func.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    @wraps(func)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def inner(mol, *args, **kwargs):  | 
            
                            
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                        # if is already h depleted  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        if (mol.atoms.atomic_number == 1).sum() == 0:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            return func(mol, *args, **kwargs)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        if not hasattr(mol, '_h_depleted'):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            mol._h_depleted = mol.remove_hs()  | 
            
                            
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                        return func(mol._h_depleted, *args, **kwargs)  | 
            
                            
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                    return inner  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                def requires_h_filled(func):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    """ Decorate a function that requires a h-filled graph.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    This will check if the molecule argument is h-filled, and will  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    memoize a filled version if it is not, and pass it to the func.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                     Note:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        This decorator should be used first if in combination with dMat etc.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                     """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    @wraps(func)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def inner(mol, *args, **kwargs):  | 
            
                            
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                        # if is already h enriched  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        if mol.atoms.n_total_hs.sum() == 0:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            return func(mol, *args, **kwargs)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        # if not, memoize the enriched one and pass it  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        if not hasattr(mol, '_h_enriched'):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            mol._h_enriched = mol.add_hs()  | 
            
                            
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                        return func(mol._h_enriched, *args, **kwargs)  | 
            
                            
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                    return inner  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                class Cache(object):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    """ Function cache."""  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def __init__(self):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self.cached = {} | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    @staticmethod  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def extract_kwargs(func):  | 
            
                            
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                        # py2 compat  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        if pd.compat.PY2:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            spec = inspect.getargspec(func)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            if spec.defaults:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                kwds = spec.args[-len(spec.defaults):]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                kwds = OrderedDict(zip(kwds, spec.defaults))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            else:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                kwds = OrderedDict()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        else:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            kwds = OrderedDict((k, v.default) for k, v in  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                               inspect.signature(func).parameters.items()  | 
            
                            
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                                               if v.default != inspect._empty)  | 
            
                            
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                        return kwds  | 
            
            
                                                                                                            
                                                                
            
                                    
            
            
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                    def __call__(self, func):  | 
            
            
                                                                        
                            
            
                                    
            
            
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                        """ Create a decorator to identify a function as returning a cached  | 
            
            
                                                                        
                            
            
                                    
            
            
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                        value.  | 
            
            
                                                                        
                            
            
                                    
            
            
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                        This can be used for objects  that are nontrivial to generate, but  | 
            
            
                                                                        
                            
            
                                    
            
            
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                        are used by many functions.  | 
            
            
                                                                        
                            
            
                                    
            
            
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                        """  | 
            
            
                                                                        
                            
            
                                    
            
            
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                        name = func.__name__  | 
            
            
                                                                        
                            
            
                                    
            
            
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                        # get the key word arguments and the default values of the function  | 
            
            
                                                                        
                            
            
                                    
            
            
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                        kwds = self.extract_kwargs(func)  | 
            
            
                                                                        
                            
            
                                    
            
            
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                        @wraps(func)  | 
            
            
                                                                        
                            
            
                                    
            
            
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                        def inner(mol, *args, **kwargs):  | 
            
                            
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                            # py2 compat  | 
            
            
                                                                        
                            
            
                                    
            
            
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                            force = kwargs.pop('force', False) | 
            
            
                                                                        
                            
            
                                    
            
            
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                            self.setup_cache(mol)  | 
            
            
                                                                        
                            
            
                                    
            
            
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                            # get the full set of keywords to use, including defaults  | 
            
            
                                                                        
                            
            
                                    
            
            
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                            kwds.update(kwargs)  | 
            
            
                                                                        
                            
            
                                    
            
            
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                            kw_to_save = tuple(sorted(kwds.items()))  | 
            
            
                                                                        
                            
            
                                    
            
            
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                            # call function if it hasn't already been called  | 
            
            
                                                                        
                            
            
                                    
            
            
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                            # with required arguments, or if told to.  | 
            
            
                                                                        
                            
            
                                    
            
            
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                            if force or name not in self.cached.keys() or \  | 
            
            
                                                                        
                            
            
                                    
            
            
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                                    kw_to_save not in mol.cache.get(name, {}).keys(): | 
            
            
                                                                        
                            
            
                                    
            
            
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                    129
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                             1                          | 
                
                 | 
                                res = func(mol, *args, **kwargs)  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    130
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    131
                 | 
                                    
                                                     | 
                
                 | 
                                # cache the value with the args used.  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    132
                 | 
                                    
                             1                          | 
                
                 | 
                                mol.cache[name].update({kw_to_save: res}) | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    133
                 | 
                                    
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                 | 
                 | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    134
                 | 
                                    
                                                     | 
                
                 | 
                            # return the cached value  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    135
                 | 
                                    
                             1                          | 
                
                 | 
                            return mol.cache[name][kw_to_save]  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    136
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    137
                 | 
                                    
                             1                          | 
                
                 | 
                        self.cached[name] = inner, tuple(kwds.keys())  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    138
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    139
                 | 
                                    
                             1                          | 
                
                 | 
                        return inner  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    140
                 | 
                                    
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                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    141
                 | 
                                    
                             1                          | 
                
                 | 
                    def inject(self, *args_to_inject):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    142
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    143
                 | 
                                    
                                                     | 
                
                 | 
                        """ Create a decorator that will inject cached values as arguments.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    144
                 | 
                                    
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                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    145
                 | 
                                    
                                                     | 
                
                 | 
                        Args:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    146
                 | 
                                    
                                                     | 
                
                 | 
                            args (list<str>):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    147
                 | 
                                    
                                                     | 
                
                 | 
                                A list of cachable requirements for this function.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    148
                 | 
                                    
                                                     | 
                
                 | 
                        """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    149
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    150
                 | 
                                    
                             1                          | 
                
                 | 
                        def outer(func):  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    151
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    152
                 | 
                                    
                                                     | 
                
                 | 
                            # extract the defaults for the func  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    153
                 | 
                                    
                             1                          | 
                
                 | 
                            kwds = self.extract_kwargs(func)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    154
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    155
                 | 
                                    
                             1                          | 
                
                 | 
                            @wraps(func)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    156
                 | 
                                    
                                                     | 
                
                 | 
                            def inner(mol, *args, **kwargs):  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    157
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    158
                 | 
                                    
                                                     | 
                
                 | 
                                # augment with the keywords from the function  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    159
                 | 
                                    
                             1                          | 
                
                 | 
                                kwds.update(kwargs)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    160
                 | 
                                    
                             1                          | 
                
                 | 
                                self.setup_cache(mol)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    161
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    162
                 | 
                                    
                                                     | 
                
                 | 
                                # look up cached values, or produce them if not.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    163
                 | 
                                    
                                                     | 
                
                 | 
                                # inject the cached values  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    164
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    165
                 | 
                                    
                             1                          | 
                
                 | 
                                args_supp = ()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    166
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    167
                 | 
                                    
                             1                          | 
                
                 | 
                                for arg in args_to_inject:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    168
                 | 
                                    
                                                     | 
                
                 | 
                                    # lookup function to inject  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    169
                 | 
                                    
                             1                          | 
                
                 | 
                                    inj_func, params = self.cached[arg.__name__]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    170
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    171
                 | 
                                    
                                                     | 
                
                 | 
                                    # get the kwargs required  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    172
                 | 
                                    
                             1                          | 
                
                 | 
                                    inj_kwargs = {param: kwds[param] for param in params | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    173
                 | 
                                    
                                                     | 
                
                 | 
                                                  if param in kwds.keys()}  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    174
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    175
                 | 
                                    
                                                     | 
                
                 | 
                                    # get a hashable representation of the kwargs  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    176
                 | 
                                    
                             1                          | 
                
                 | 
                                    immut = tuple(sorted(inj_kwargs.items()))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    177
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    178
                 | 
                                    
                                                     | 
                
                 | 
                                    # retrieve the cached result (or None if not yet cached)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    179
                 | 
                                    
                             1                          | 
                
                 | 
                                    res = mol.cache.get(arg.__name__, {}).get(immut, None) | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    180
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    181
                 | 
                                    
                                                     | 
                
                 | 
                                    # calculate and cache result  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    182
                 | 
                                    
                             1                          | 
                
                 | 
                                    if res is None:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    183
                 | 
                                    
                             1                          | 
                
                 | 
                                        res = inj_func(mol, **inj_kwargs)  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    184
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    185
                 | 
                                    
                                                     | 
                
                 | 
                                    # add to injected args  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    186
                 | 
                                    
                             1                          | 
                
                 | 
                                    args_supp += (res,)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    187
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    188
                 | 
                                    
                                                     | 
                
                 | 
                                # put injected args at start of arg list  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    189
                 | 
                                    
                             1                          | 
                
                 | 
                                args = args_supp + args  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    190
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    191
                 | 
                                    
                             1                          | 
                
                 | 
                                return func(mol, *args, **kwargs)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    192
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    193
                 | 
                                    
                             1                          | 
                
                 | 
                            return inner  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    194
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    195
                 | 
                                    
                             1                          | 
                
                 | 
                        return outer  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    196
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    197
                 | 
                                    
                             1                          | 
                
                 | 
                    @staticmethod  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    198
                 | 
                                    
                                                     | 
                
                 | 
                    def setup_cache(mol):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    199
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    200
                 | 
                                    
                                                     | 
                
                 | 
                        """ Set up a cache on e.g. a `Mol`. """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    201
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    202
                 | 
                                    
                             1                          | 
                
                 | 
                        if not hasattr(mol, 'cache'):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    203
                 | 
                                    
                             1                          | 
                
                 | 
                            mol.cache = defaultdict(dict)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    204
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    205
                 | 
                                    
                             1                          | 
                
                 | 
                    @staticmethod  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    206
                 | 
                                    
                                                     | 
                
                 | 
                    def teardown_cache(mol):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    207
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    208
                 | 
                                    
                                                     | 
                
                 | 
                        """ Tear down a cache on e.g. a `Mol`. """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    209
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    210
                 | 
                                    
                                                     | 
                
                 | 
                        if hasattr(mol, 'cache'):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    211
                 | 
                                    
                                                     | 
                
                 | 
                            del mol.cache  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    212
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                                                                                                            
                                                                
            
                                    
            
            
                | 
                    213
                 | 
                                    
                                                     | 
                
                 | 
                cache = Cache()  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                        
            
                                    
            
            
                | 
                    214
                 | 
                                    
                                                     | 
                
                 | 
                 | 
            
            
                        
This can be caused by one of the following:
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This error could indicate a configuration issue of Pylint. Make sure that your libraries are available by adding the necessary commands.
2. Missing __init__.py files
This error could also result from missing
__init__.pyfiles in your module folders. Make sure that you place one file in each sub-folder.