chemicalchecker.tool.targetmate.datasets.chembl.fetch_chembl.Chembl

class Chembl(output_folder, min_actives=10, pchembl_values=[5, 6, 7], only_pchembl=True, standardize=True, **kwargs)[source]

Bases: ChemblDb

Query ChEMBL and produce a hierarchy of active/inactive data.

Parameters:

  • output_folder (str) – Output folder where to put the hierarchy.

  • min_actives (int) – Minimum number of actives for an training set to be considered (default=10).

  • pchembl_cuts (list) – Chosen pchembl scores to divide actives and inactives (default=[5,6,7]).

  • only_pchembl (bool) – Keep values without a pchembl score and assume they are positives (default=True).

  • standardize (bool) – Standardize molecules (default=True).

Methods

decide_actives_inactives

get_activities

get_assay_activities

get_molecule_activities

get_target_activities

get_targets

pchembl_filename

to_csv

write_every_pchembl

write_folder_flat

write_folder_hierarchy