examol.start

Methods for determining an initial pool of molecules to test

examol.select.base

Base class and utilities

class examol.start.base.Starter(max_to_consider: int | None = None)

Bases: object

Template for classes which select an initial set of calculations to run.

Parameters:

max_to_consider – Only select from the up to the first max_to_consider molecules in the search space, if set.

select(to_select: Collection[str], count: int) → list[str]

Select a subset of molecules to run

Parameters:

• to_select – Collection of SMILES strings

• count – Number of computations to select

Returns:

List of at least min_to_select chosen SMILES strings

examol.select.fast

Algorithms that work particularly quickly

class examol.start.fast.RandomStarter(max_to_consider: int | None = None)

Bases: Starter

Select entries randomly

examol.select.kmeans

Algorithms which select molecules based on k-means clustering

class examol.start.kmeans.KMeansStarter(max_to_consider: int | None = None)

Bases: Starter

Select structurally distinct molecules by picking molecules at the centers of clusters