`kinoml.datasets.pkis2`¶

Module Contents¶

kinoml.datasets.pkis2.logger¶

class kinoml.datasets.pkis2.PKIS2DatasetProvider¶

Bases: kinoml.datasets.core.DatasetProvider

Loads the PKIS2 dataset as provided in _Progress towards a public chemogenomic set for protein kinases and a call for contributions [1].

[1]: DOI: 10.1371/journal.pone.0181585

Examples

>>> from kinoml.datasets.pkis2 import PKIS2DatasetProvider
>>> provider = PKIS2DatasetProvider.from_source()
>>> provider

classmethod from_source(path_or_url: Union[str, pathlib.Path] = datapath('kinomescan/journal.pone.0181585.s004.csv'), path_or_url_constructs: Union[str, pathlib.Path] = datapath('kinomescan/DiscoverX_489_Kinase_Assay_Construct_Information.csv'), protein_type: str = 'KLIFSKinase', toolkit: str = 'OpenEye')¶

Create a PKIS2 DatasetProvider from the raw data.

Parameters

path_or_url (str or pathlib.Path) – CSV file with the protein-ligand measurements.
path_or_url_constructs (str or pathlib.Path) – CSV file with the construct information.
protein_type (str, default=KLIFSKinase) – The protein object type to use (‘Protein’ or ‘KLIFSKinase’).
toolkit (str, default=OpenEye) – The toolkit to use for creating protein objects (e.g. ‘OpenEye’, ‘MDAnalysis’), allowed values depend on the specified protein_type.

Raises

ValueError – Given protein_type {protein_type} is not valid, only {protein_type_classes.keys()} are allowed.

kinoml.datasets.pkis2¶

Module Contents¶

`kinoml.datasets.pkis2`¶