search

scikit-fingerprints / scikit-fingerprints

Scikit-learn compatible library for molecular fingerprints
https://scikit-fingerprints.github.io/scikit-fingerprints/
MIT License
120 stars 8 forks source link

Expand tests #89

Closed j-adamczyk closed 6 months ago

j-adamczyk commented 7 months ago

For now, tests mostly check whether the parallel and sequential versions give the same result. This is important, but we also should verify other aspects, for example:

  1. Shape
  2. Value range
  3. Returned data type
  4. Invalid input validation (expected exceptions)

Additionally, we should have Scikit-learn API compliance tests:

  1. Input/output format
  2. Pipelines compatibility
  3. Saving/loading transformers, including those in pipelines
mjste commented 6 months ago

additionally, tests which check if our implementation of some fingerprints are identical with original implementation

j-adamczyk commented 6 months ago

Partially done - Scikit-learn API compliance test done, and shape checks.

Still to do:

  1. Value range
  2. Data types
  3. Invalid input validation (expected exceptions)