CIMtools.preprocessing.standardize package

class CIMtools.preprocessing.standardize.RDTool(algorithm='max', verbose=False)

Bases: CIMtoolsTransformerMixin

Parameters

algorithm – ‘max’,’min’,’mixture’

fit(x, y=None)

Do nothing and return the estimator unchanged

This method is just there to implement the usual API and hence work in pipelines.

fit_transform(X, y=None, **fit_params)

Fit to data, then transform it.

Fits transformer to X and y with optional parameters fit_params and returns a transformed version of X.

Parameters

  • X (array-like of shape (n_samples, n_features)) – Input samples.

  • y (array-like of shape (n_samples,) or (n_samples, n_outputs), default=None) – Target values (None for unsupervised transformations).

  • **fit_params (dict) – Additional fit parameters.

Returns

X_new – Transformed array.

Return type

ndarray array of shape (n_samples, n_features_new)

get_metadata_routing()

Get metadata routing of this object.

Please check User Guide on how the routing mechanism works.

Returns

routing – A MetadataRequest encapsulating routing information.

Return type

MetadataRequest

get_params(deep=True)

Get parameters for this estimator.

Parameters

deep (bool, default=True) – If True, will return the parameters for this estimator and contained subobjects that are estimators.

Returns

params – Parameter names mapped to their values.

Return type

dict

set_fit_request(*, x: Union[bool, None, str] = '$UNCHANGED$') → RDTool

Request metadata passed to the fit method.

Note that this method is only relevant if enable_metadata_routing=True (see sklearn.set_config()). Please see User Guide on how the routing mechanism works.

The options for each parameter are:

  • True: metadata is requested, and passed to fit if provided. The request is ignored if metadata is not provided.

  • False: metadata is not requested and the meta-estimator will not pass it to fit.

  • None: metadata is not requested, and the meta-estimator will raise an error if the user provides it.

  • str: metadata should be passed to the meta-estimator with this given alias instead of the original name.

The default (sklearn.utils.metadata_routing.UNCHANGED) retains the existing request. This allows you to change the request for some parameters and not others.

New in version 1.3.

Note

This method is only relevant if this estimator is used as a sub-estimator of a meta-estimator, e.g. used inside a pipeline.Pipeline. Otherwise it has no effect.

Parameters

x (str, True, False, or None, default=sklearn.utils.metadata_routing.UNCHANGED) – Metadata routing for x parameter in fit.

Returns

self – The updated object.

Return type

object

set_output(*, transform=None)

Set output container.

See sphx_glr_auto_examples_miscellaneous_plot_set_output.py for an example on how to use the API.

Parameters

transform ({"default", "pandas"}, default=None) –

Configure output of transform and fit_transform.

  • ”default”: Default output format of a transformer

  • ”pandas”: DataFrame output

  • None: Transform configuration is unchanged

Returns

self – Estimator instance.

Return type

estimator instance

set_params(**params)

Set the parameters of this estimator.

The method works on simple estimators as well as on nested objects (such as Pipeline). The latter have parameters of the form <component>__<parameter> so that it’s possible to update each component of a nested object.

Parameters

**params (dict) – Estimator parameters.

Returns

self – Estimator instance.

Return type

estimator instance

set_transform_request(*, x: Union[bool, None, str] = '$UNCHANGED$') → RDTool

Request metadata passed to the transform method.

Note that this method is only relevant if enable_metadata_routing=True (see sklearn.set_config()). Please see User Guide on how the routing mechanism works.

The options for each parameter are:

  • True: metadata is requested, and passed to transform if provided. The request is ignored if metadata is not provided.

  • False: metadata is not requested and the meta-estimator will not pass it to transform.

  • None: metadata is not requested, and the meta-estimator will raise an error if the user provides it.

  • str: metadata should be passed to the meta-estimator with this given alias instead of the original name.

The default (sklearn.utils.metadata_routing.UNCHANGED) retains the existing request. This allows you to change the request for some parameters and not others.

New in version 1.3.

Note

This method is only relevant if this estimator is used as a sub-estimator of a meta-estimator, e.g. used inside a pipeline.Pipeline. Otherwise it has no effect.

Parameters

x (str, True, False, or None, default=sklearn.utils.metadata_routing.UNCHANGED) – Metadata routing for x parameter in transform.

Returns

self – The updated object.

Return type

object

transform(x)
class CIMtools.preprocessing.standardize.StandardizeCGR

Bases: CIMtoolsTransformerMixin

Reactions and Molecules standardization

For molecules kekule/thiele and groups standardization procedures will be applied.

fit(x, y=None)

Do nothing and return the estimator unchanged

This method is just there to implement the usual API and hence work in pipelines.

fit_transform(X, y=None, **fit_params)

Fit to data, then transform it.

Fits transformer to X and y with optional parameters fit_params and returns a transformed version of X.

Parameters

  • X (array-like of shape (n_samples, n_features)) – Input samples.

  • y (array-like of shape (n_samples,) or (n_samples, n_outputs), default=None) – Target values (None for unsupervised transformations).

  • **fit_params (dict) – Additional fit parameters.

Returns

X_new – Transformed array.

Return type

ndarray array of shape (n_samples, n_features_new)

get_metadata_routing()

Get metadata routing of this object.

Please check User Guide on how the routing mechanism works.

Returns

routing – A MetadataRequest encapsulating routing information.

Return type

MetadataRequest

get_params(deep=True)

Get parameters for this estimator.

Parameters

deep (bool, default=True) – If True, will return the parameters for this estimator and contained subobjects that are estimators.

Returns

params – Parameter names mapped to their values.

Return type

dict

set_fit_request(*, x: Union[bool, None, str] = '$UNCHANGED$') → StandardizeCGR

Request metadata passed to the fit method.

Note that this method is only relevant if enable_metadata_routing=True (see sklearn.set_config()). Please see User Guide on how the routing mechanism works.

The options for each parameter are:

  • True: metadata is requested, and passed to fit if provided. The request is ignored if metadata is not provided.

  • False: metadata is not requested and the meta-estimator will not pass it to fit.

  • None: metadata is not requested, and the meta-estimator will raise an error if the user provides it.

  • str: metadata should be passed to the meta-estimator with this given alias instead of the original name.

The default (sklearn.utils.metadata_routing.UNCHANGED) retains the existing request. This allows you to change the request for some parameters and not others.

New in version 1.3.

Note

This method is only relevant if this estimator is used as a sub-estimator of a meta-estimator, e.g. used inside a pipeline.Pipeline. Otherwise it has no effect.

Parameters

x (str, True, False, or None, default=sklearn.utils.metadata_routing.UNCHANGED) – Metadata routing for x parameter in fit.

Returns

self – The updated object.

Return type

object

set_output(*, transform=None)

Set output container.

See sphx_glr_auto_examples_miscellaneous_plot_set_output.py for an example on how to use the API.

Parameters

transform ({"default", "pandas"}, default=None) –

Configure output of transform and fit_transform.

  • ”default”: Default output format of a transformer

  • ”pandas”: DataFrame output

  • None: Transform configuration is unchanged

Returns

self – Estimator instance.

Return type

estimator instance

set_params(**params)

Set the parameters of this estimator.

The method works on simple estimators as well as on nested objects (such as Pipeline). The latter have parameters of the form <component>__<parameter> so that it’s possible to update each component of a nested object.

Parameters

**params (dict) – Estimator parameters.

Returns

self – Estimator instance.

Return type

estimator instance

set_transform_request(*, x: Union[bool, None, str] = '$UNCHANGED$') → StandardizeCGR

Request metadata passed to the transform method.

Note that this method is only relevant if enable_metadata_routing=True (see sklearn.set_config()). Please see User Guide on how the routing mechanism works.

The options for each parameter are:

  • True: metadata is requested, and passed to transform if provided. The request is ignored if metadata is not provided.

  • False: metadata is not requested and the meta-estimator will not pass it to transform.

  • None: metadata is not requested, and the meta-estimator will raise an error if the user provides it.

  • str: metadata should be passed to the meta-estimator with this given alias instead of the original name.

The default (sklearn.utils.metadata_routing.UNCHANGED) retains the existing request. This allows you to change the request for some parameters and not others.

New in version 1.3.

Note

This method is only relevant if this estimator is used as a sub-estimator of a meta-estimator, e.g. used inside a pipeline.Pipeline. Otherwise it has no effect.

Parameters

x (str, True, False, or None, default=sklearn.utils.metadata_routing.UNCHANGED) – Metadata routing for x parameter in transform.

Returns

self – The updated object.

Return type

object

transform(x)