chemicalchecker.core.sign3

Signature type 3.

Fixed-length (e.g. 128-d) representation of the data, capturing and inferring the original (signature type 1) similarity of the data. Signatures type 3 are available for all molecules of the ChemicalChecker univers (~1M molecules) and have a confidence/applicability measure assigned to them.

Functions

`batch_size_heuristic`
`col_wise_correlation`
`epoch_per_iteration_heuristic`
`inverse_linear_pow2`
`layer_size_heuristic`
`linear_pow2`
`mask_exclude`
`mask_keep`
`plot_subsample`	Validation plot for the subsampling procedure.
`row_wise_correlation`
`safe_create`
`subsample`	Function to subsample stacked data.
`subsampling_probs`	Extract probabilities for known and unknown of a given dataset.

Classes

sign3

Signature type 3 class.