In the ranking part ("Begin to select structures that satisfy the requirements...") in case only one conformed is needed (k=1), avoid looking for unique structures using RMSD calculations, and return only the conformer with the lowest energy. The changes were performed in the file src/ranking.py in the function top_k().
In the ranking part ("Begin to select structures that satisfy the requirements...") in case only one conformed is needed (k=1), avoid looking for unique structures using RMSD calculations, and return only the conformer with the lowest energy. The changes were performed in the file src/ranking.py in the function top_k().