Scripts and data associated with "Bayesian optimization for conformer generation", Journal of Cheminformatics (2019) 11, art: 32
parameter_file: periodicty for each molecules
Code File: Code for Bayesian Optimization, uniform random search, computing RMSD, TFD, Energy Difference
Result: energy difference, RMSD, TFD
molecules: SMILES of the JP set, SDF file of molecules shown in main text
Jupyter notebook: Use to generate the figures and tables in the paper.