astartes.samplers package

Subpackages

• astartes.samplers.extrapolation package
  • Submodules
  • astartes.samplers.extrapolation.dbscan module
    • DBSCAN
  • astartes.samplers.extrapolation.kmeans module
    • KMeans
  • astartes.samplers.extrapolation.molecular_weight module
    • MolecularWeight
  • astartes.samplers.extrapolation.optisim module
    • OptiSim
      • OptiSim.get_dist()
      • OptiSim.move_item()
      • OptiSim.rchoose()
  • astartes.samplers.extrapolation.scaffold module
    • Scaffold
      • Scaffold.generate_bemis_murcko_scaffold()
      • Scaffold.scaffold_to_smiles()
      • Scaffold.str_to_mol()
  • astartes.samplers.extrapolation.sphere_exclusion module
    • SphereExclusion
  • astartes.samplers.extrapolation.target_property module
    • TargetProperty
  • astartes.samplers.extrapolation.time_based module
    • TimeBased
  • Module contents
• astartes.samplers.interpolation package
  • Submodules
  • astartes.samplers.interpolation.kennardstone module
    • KennardStone
  • astartes.samplers.interpolation.random_split module
    • Random
  • astartes.samplers.interpolation.spxy module
    • SPXY
  • Module contents

Submodules

astartes.samplers.abstract_sampler module

Abstract Sampling class

class astartes.samplers.abstract_sampler.AbstractSampler(X, y, labels, configs)

Bases: ABC

Abstract Base Class for all samplers.

__init__(X, y, labels, configs)

Copies X, y, labels, and configs into class attributes and then calls sampler.

get_clusters()

Getter for the cluster labels.

Returns:

Cluster labels.

Return type:

np.array

get_config(key, default=None)

Getter to sampler._configs

Parameters:

• key (str) – String parameter for the sampler.

• default (any, optional) – Default to return if key not present. Defaults to None.

Returns:

value at provided key, or else default.

Return type:

any

get_sample_idxs(n_samples)

Get idxs of samples.

get_sorted_cluster_counter(max_shufflable_size=None)

Return a dict containing cluster_id: number of members sorted by number of members, ascending

if max_shufflable_size is not None, clusters below the passed size will be shuffled into a new order according to random_state in hopts

Module contents