skchem/descriptors/atom.py 1 location
|
@@ 262-276 (lines=15) @@
|
| 259 |
|
super(AtomFeaturizer, self).__init__(n_jobs=n_jobs, verbose=verbose) |
| 260 |
|
|
| 261 |
|
@property |
| 262 |
|
def name(self): |
| 263 |
|
return 'atom_feat' |
| 264 |
|
|
| 265 |
|
@property |
| 266 |
|
def features(self): |
| 267 |
|
return self._features |
| 268 |
|
|
| 269 |
|
@features.setter |
| 270 |
|
def features(self, features): |
| 271 |
|
if isinstance(features, str): |
| 272 |
|
if features == 'all': |
| 273 |
|
features = ATOM_FEATURES |
| 274 |
|
else: |
| 275 |
|
features = {features: ATOM_FEATURES[features]} |
| 276 |
|
elif isinstance(features, list): |
| 277 |
|
features = {feature: ATOM_FEATURES[feature] |
| 278 |
|
for feature in features} |
| 279 |
|
elif isinstance(features, (dict, pd.Series)): |
skchem/descriptors/physicochemical.py 1 location
|
@@ 43-57 (lines=15) @@
|
| 40 |
|
def features(self): |
| 41 |
|
return self._features |
| 42 |
|
|
| 43 |
|
@features.setter |
| 44 |
|
def features(self, features): |
| 45 |
|
if features == 'all': |
| 46 |
|
features = DESCRIPTORS |
| 47 |
|
elif isinstance(features, str): |
| 48 |
|
features = {features: DESCRIPTORS[features]} |
| 49 |
|
elif isinstance(features, list): |
| 50 |
|
features = {feature: DESCRIPTORS[feature] for feature in features} |
| 51 |
|
elif isinstance(features, (dict, pd.Series)): |
| 52 |
|
features = features |
| 53 |
|
else: |
| 54 |
|
raise NotImplementedError('Cannot use features {}'.format(features)) |
| 55 |
|
|
| 56 |
|
self._features = pd.Series(features) |
| 57 |
|
self._features.index.name = 'physicochemical_features' |
| 58 |
|
|
| 59 |
|
@property |
| 60 |
|
def name(self): |
skchem/features/atom.py 1 location
|
@@ 269-286 (lines=18) @@
|
| 266 |
|
def features(self): |
| 267 |
|
return self._features |
| 268 |
|
|
| 269 |
|
@features.setter |
| 270 |
|
def features(self, features): |
| 271 |
|
if isinstance(features, str): |
| 272 |
|
if features == 'all': |
| 273 |
|
features = ATOM_FEATURES |
| 274 |
|
else: |
| 275 |
|
features = {features: ATOM_FEATURES[features]} |
| 276 |
|
elif isinstance(features, list): |
| 277 |
|
features = {feature: ATOM_FEATURES[feature] |
| 278 |
|
for feature in features} |
| 279 |
|
elif isinstance(features, (dict, pd.Series)): |
| 280 |
|
features = features |
| 281 |
|
else: |
| 282 |
|
raise NotImplementedError('Cannot use features {}'.format( |
| 283 |
|
features)) |
| 284 |
|
|
| 285 |
|
self._features = pd.Series(features) |
| 286 |
|
self._features.index.name = 'atom_features' |
| 287 |
|
|
| 288 |
|
@property |
| 289 |
|
def minor_axis(self): |
skchem/features/physicochemical.py 1 location
|
@@ 43-57 (lines=15) @@
|
| 40 |
|
def features(self): |
| 41 |
|
return self._features |
| 42 |
|
|
| 43 |
|
@features.setter |
| 44 |
|
def features(self, features): |
| 45 |
|
if features == 'all': |
| 46 |
|
features = DESCRIPTORS |
| 47 |
|
elif isinstance(features, str): |
| 48 |
|
features = {features: DESCRIPTORS[features]} |
| 49 |
|
elif isinstance(features, list): |
| 50 |
|
features = {feature: DESCRIPTORS[feature] for feature in features} |
| 51 |
|
elif isinstance(features, (dict, pd.Series)): |
| 52 |
|
features = features |
| 53 |
|
else: |
| 54 |
|
raise NotImplementedError('Cannot use features {}'.format(features)) |
| 55 |
|
|
| 56 |
|
self._features = pd.Series(features) |
| 57 |
|
self._features.index.name = 'physicochemical_features' |
| 58 |
|
|
| 59 |
|
@property |
| 60 |
|
def name(self): |
richlewis42 /
scikit-chem
