chemicalchecker.tool.targetmate.utils.pairs.Pairs

class Pairs(neg_pos_ratio=100, max_pos=1000, primary_side='right', test_size=0.2, n_splits=1, random_state=None)[source]

Bases: object

Pairs class samples/undersamples to accomplish a certain proportion of negative-positive

Initialize Pairs class

Parameters:

neg_pos_ratio (float) – Expected number of negatives per positives (default=10).
primary_side (str) – When doing the sampling, focus on balancing ‘right’ or ‘left’ (default=’right’).
max_pos (int) – Maximum number of positives to take into account (default=1000).
test_size (float) – When splitting, proportion of test samples (default=0.2).
n_splits (int) – When splitting, number of runs (default=1).
random_state (int) – Random state (default=None).

Methods

`as_indices`	Pairs iterator, returns indices
`as_keys`	Pairs iterator, remaps to keys
`index_pairs`
`left_right_split`	Split pairs by left and right sides
`left_split`	Split pairs by left side
`naive_split`	Split pairs randomly
`right_split`	Split pairs by right side
`sample_balanced`	Sample from the known pairs to obtain a longer list
`sample_left`
`sample_random`
`save_h5`

sample_balanced(pairs, keys_left, keys_right)[source]

Sample from the known pairs to obtain a longer list

Parameters: