test_data_preprocessing: 

========================================================= test session starts ==========================================================
platform darwin -- Python 3.13.2, pytest-8.3.5, pluggy-1.5.0
rootdir: /Users/anastasiafloris/Desktop/pKaPredict/pKaPredict
configfile: pyproject.toml
collected 5 items                                                                                                                      

tests/test_data_preprocessing.py .....                                                                                           [100%]

========================================================== 5 passed in 6.48s ===========================================================

test_plot_data:
================================================= test session starts =================================================
platform darwin -- Python 3.13.2, pytest-8.3.5, pluggy-1.5.0
rootdir: /Users/anastasiafloris/Desktop/pKaPredict/pKaPredict
configfile: pyproject.toml
collected 1 item                                                                                                      

tests/test_plot_data.py .                                                                                       [100%]

================================================= 1 passed in 23.97s ==================================================

test_plot_best_models:
================================================= test session starts =================================================
platform darwin -- Python 3.13.2, pytest-8.3.5, pluggy-1.5.0
rootdir: /Users/anastasiafloris/Desktop/pKaPredict/pKaPredict
configfile: pyproject.toml
collected 1 item                                                                                                      

tests/test_plot_best_models.py .                                                                                [100%]

================================================== warnings summary ===================================================
tests/test_plot_best_models.py::test_plot_best_models
  /Users/anastasiafloris/miniconda3/envs/pKaPredict/lib/python3.13/site-packages/sklearn/utils/validation.py:2739: UserWarning: X does not have valid feature names, but LGBMRegressor was fitted with feature names
    warnings.warn(

-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html
============================================ 1 passed, 1 warning in 6.71s =============================================

test_plot_k_vs_r2:
================================================= test session starts =================================================
platform darwin -- Python 3.13.2, pytest-8.3.5, pluggy-1.5.0
rootdir: /Users/anastasiafloris/Desktop/pKaPredict/pKaPredict
configfile: pyproject.toml
collected 1 item                                                                                                      

tests/test_plot_k_vs_r2.py .                                                                                    [100%]

================================================== 1 passed in 5.94s ==================================================

test_RDkit_descriptors:

================================================= test session starts =================================================
platform darwin -- Python 3.13.2, pytest-8.3.5, pluggy-1.5.0
rootdir: /Users/anastasiafloris/Desktop/pKaPredict/pKaPredict
configfile: pyproject.toml
collected 2 items                                                                                                     

../Desktop/pKaPredict/pKaPredict/tests/test_RDkit_descriptors.py ..                                             [100%]

================================================== 2 passed in 2.92s ==================================================

test_load_model:

================================================= test session starts =================================================
platform darwin -- Python 3.13.2, pytest-8.3.5, pluggy-1.5.0
rootdir: /Users/anastasiafloris/Desktop/pKaPredict/pKaPredict
configfile: pyproject.toml
collected 1 item                                                                                                      

../Desktop/pKaPredict/pKaPredict/tests/test_load_model.py .                                                     [100%]

================================================== 1 passed in 0.04s ==================================================



test_smiles_to_rdkit_descriptors:

================================================= test session starts =================================================
platform darwin -- Python 3.13.2, pytest-8.3.5, pluggy-1.5.0
rootdir: /Users/anastasiafloris/Desktop/pKaPredict/pKaPredict
configfile: pyproject.toml
collected 2 items                                                                                                     

../Desktop/pKaPredict/pKaPredict/tests/test_smiles_to_rdkit_descriptors.py ..                                   [100%]

================================================== 2 passed in 0.55s ==================================================

test_predict_pKa:

========================================================= test session starts ==========================================================
platform darwin -- Python 3.13.2, pytest-8.3.5, pluggy-1.5.0
rootdir: /Users/anastasiafloris/Desktop/pKaPredict/pKaPredict
configfile: pyproject.toml
collected 1 item                                                                                                                       

tests/test_predict_pKa.py .                                                                                                      [100%]

========================================================== 1 passed in 11.14s ==========================================================