calculateFES.py
1. get_block_fes_using_cv_weights(): Calculation of potential of mean force (PMF) along a CV.
2. get_fes_avg_sd(): Block average PMF profile.
2. get_delta_fe_areaMethod(): Calculation of binding free energies.
3. get_Kb_areaMethod(): Calculation of binding constants.
4. write_fes_tofile(): Write binding free energies/binding constants to file.
utils_functions.py
1. ucb(): Upper confidence bound.
2. loguniform(): Sample from log uniform distribution in a given range.
3. trainGPR(): Training of GPR
utils_activeLearning_Oliver.py
1. multiple_selfies_to_hot(): Convert a list of selfies strings to a one-hot encoding
2. Other helper functions to multiple_selfies_to_hot().