| 1 |  |  | #! /usr/bin/env python | 
            
                                                                                                            
                            
            
                                    
            
            
                | 2 |  |  | # | 
            
                                                                                                            
                            
            
                                    
            
            
                | 3 |  |  | # Copyright (C) 2015-2016 Rich Lewis <[email protected]> | 
            
                                                                                                            
                            
            
                                    
            
            
                | 4 |  |  | # License: 3-clause BSD | 
            
                                                                                                            
                            
            
                                    
            
            
                | 5 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 6 | 1 |  | """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 7 |  |  | # skchem.pipeline.pipeline | 
            
                                                                                                            
                            
            
                                    
            
            
                | 8 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 9 |  |  | Module implementing pipelines. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 10 |  |  | """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 11 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 12 |  |  | from ..utils import yaml_dump, json_dump | 
            
                                                                                                            
                            
            
                                    
            
            
                | 13 | 1 |  | from ..io import read_config, read_json, read_yaml | 
                            
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                | 14 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 15 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 16 |  |  | def is_transform_filter(obj): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 17 |  |  |     """ Whether an object is a TransformFilter (by duck typing). """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 18 | 1 |  |     return hasattr(obj, 'transform_filter') | 
            
                                                                                                            
                            
            
                                    
            
            
                | 19 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 20 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 21 |  |  | def is_filter(obj): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 22 |  |  |     """ Whether an object is a Filter (by duck typing). """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 23 | 1 |  |     return hasattr(obj, 'filter') | 
            
                                                                                                            
                            
            
                                    
            
            
                | 24 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 25 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 26 |  |  | def is_transformer(obj): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 27 |  |  |     """ Whether an object is a Transformer (by duck typing). """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 28 | 1 |  |     return hasattr(obj, 'transform') | 
            
                                                                                                            
                            
            
                                    
            
            
                | 29 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 30 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 31 |  |  | class Pipeline(object): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 32 | 1 |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 33 |  |  |     """ Pipeline object. Applies filters and transformers in sequence. """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 34 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 35 | 1 |  |     def __init__(self, objects): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 36 |  |  |         self.objects = objects | 
            
                                                                                                            
                            
            
                                    
            
            
                | 37 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 38 |  |  |     def get_params(self): | 
                            
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                | 39 |  |  |         return {'objects': [obj.to_dict() for obj in self.objects]} | 
            
                                                                                                            
                            
            
                                    
            
            
                | 40 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 41 |  |  |     def to_dict(self): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 42 |  |  |         """ Return a dictionary representation of the object.""" | 
            
                                                                                                            
                            
            
                                    
            
            
                | 43 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 44 |  |  |         return {'skchem.pipeline.pipeline.Pipeline': self.get_params()} | 
            
                                                                                                            
                            
            
                                    
            
            
                | 45 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 46 |  |  |     @classmethod | 
            
                                                                                                            
                            
            
                                    
            
            
                | 47 |  |  |     def from_params(cls, params): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 48 |  |  |         """ Create a instance from a params dictionary. """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 49 |  |  |         return cls([read_config(conf) for conf in params['objects']]) | 
            
                                                                                                            
                                                                
            
                                    
            
            
                | 50 |  |  |  | 
            
                                                                        
                            
            
                                    
            
            
                | 51 |  |  |     def to_json(self, target=None): | 
            
                                                                        
                            
            
                                    
            
            
                | 52 |  |  |  | 
            
                                                                        
                            
            
                                    
            
            
                | 53 |  |  |         """ Serialize the object as JSON. | 
            
                                                                        
                            
            
                                    
            
            
                | 54 |  |  |  | 
            
                                                                        
                            
            
                                    
            
            
                | 55 |  |  |         Args: | 
            
                                                                        
                            
            
                                    
            
            
                | 56 |  |  |             target (str or file-like): | 
            
                                                                        
                            
            
                                    
            
            
                | 57 |  |  |                 A file or filepath to serialize the object to.  If `None`, | 
            
                                                                        
                            
            
                                    
            
            
                | 58 |  |  |                 return the JSON as a string. | 
            
                                                                        
                            
            
                                    
            
            
                | 59 |  |  |  | 
            
                                                                        
                            
            
                                    
            
            
                | 60 |  |  |             Returns: | 
            
                                                                        
                            
            
                                    
            
            
                | 61 |  |  |                 None or str | 
            
                                                                        
                            
            
                                    
            
            
                | 62 |  |  |         """ | 
            
                                                                        
                            
            
                                    
            
            
                | 63 |  |  |  | 
            
                                                                        
                            
            
                                    
            
            
                | 64 |  |  |         return json_dump(self.to_dict(), target) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 65 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 66 |  |  |     def to_yaml(self, target=None): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 67 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 68 |  |  |         """ Serialize the object as YAML. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 69 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 70 |  |  |         Args: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 71 |  |  |             target (str or file-like): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 72 |  |  |                 A file or filepath to serialize the object to.  If `None`, | 
            
                                                                                                            
                            
            
                                    
            
            
                | 73 |  |  |                 return the YAML as a string. | 
            
                                                                                                            
                            
            
                                    
            
            
                | 74 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 75 |  |  |             Returns: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 76 |  |  |                 None or str | 
            
                                                                                                            
                            
            
                                    
            
            
                | 77 |  |  |         """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 78 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 79 |  |  |         return yaml_dump(self.to_dict(), target) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 80 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 81 |  |  |     def copy(self): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 82 |  |  |         """ Return a copy of this object. """ | 
            
                                                                                                            
                            
            
                                    
            
            
                | 83 |  |  |         return self.__class__(self.get_params()) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 84 |  |  |  | 
            
                                                                                                            
                            
            
                                    
            
            
                | 85 |  |  |     def transform_filter(self, mols, y=None): | 
                            
                    |  |  |  | 
                                                                                        
                                                                                            
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                | 86 |  |  |         for obj in self.objects: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 87 |  |  |             if is_transform_filter(obj): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 88 |  |  |                 mols = obj.transform_filter(mols) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 89 |  |  |             elif is_filter(obj): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 90 |  |  |                 mols = obj.filter(mols) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 91 |  |  |             elif is_transformer(obj): | 
            
                                                                                                            
                            
            
                                    
            
            
                | 92 |  |  |                 mols = obj.transform(mols) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 93 |  |  |             else: | 
            
                                                                                                            
                            
            
                                    
            
            
                | 94 |  |  |                 raise NotImplementedError('Cannot apply {}.'.format(obj)) | 
            
                                                                                                            
                            
            
                                    
            
            
                | 95 |  |  |         return mols if y is None else (mols, y.reindex(mols.index)) | 
            
                                                                                                            
                                                                
            
                                    
            
            
                | 96 |  |  |  | 
            
                                                        
            
                                    
            
            
                | 97 |  |  |  |