richlewis42 /
scikit-chem
| @@ 269-286 (lines=18) @@ | ||
| 266 | def features(self): |
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| 267 | return self._features |
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| 268 | ||
| 269 | @features.setter |
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| 270 | def features(self, features): |
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| 271 | if isinstance(features, str): |
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| 272 | if features == 'all': |
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| 273 | features = ATOM_FEATURES |
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| 274 | else: |
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| 275 | features = {features: ATOM_FEATURES[features]} |
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| 276 | elif isinstance(features, list): |
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| 277 | features = {feature: ATOM_FEATURES[feature] |
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| 278 | for feature in features} |
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| 279 | elif isinstance(features, (dict, pd.Series)): |
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| 280 | features = features |
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| 281 | else: |
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| 282 | raise NotImplementedError('Cannot use features {}'.format( |
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| 283 | features)) |
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| 284 | ||
| 285 | self._features = pd.Series(features) |
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| 286 | self._features.index.name = 'atom_features' |
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| 287 | ||
| 288 | @property |
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| 289 | def minor_axis(self): |
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| @@ 43-57 (lines=15) @@ | ||
| 40 | def features(self): |
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| 41 | return self._features |
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| 42 | ||
| 43 | @features.setter |
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| 44 | def features(self, features): |
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| 45 | if features == 'all': |
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| 46 | features = DESCRIPTORS |
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| 47 | elif isinstance(features, str): |
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| 48 | features = {features: DESCRIPTORS[features]} |
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| 49 | elif isinstance(features, list): |
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| 50 | features = {feature: DESCRIPTORS[feature] for feature in features} |
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| 51 | elif isinstance(features, (dict, pd.Series)): |
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| 52 | features = features |
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| 53 | else: |
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| 54 | raise NotImplementedError('Cannot use features {}'.format(features)) |
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| 55 | ||
| 56 | self._features = pd.Series(features) |
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| 57 | self._features.index.name = 'physicochemical_features' |
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| 58 | ||
| 59 | @property |
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| 60 | def name(self): |
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