look into PubChem 3D ligand aligner #32
Description
PubChem recently published pubchem-align3d, an open-source library for doing shape-based alignment of molecules.
RDKit will have a wrapper on it, with an enhanced runtime from release 2024.09.1. For details, check notebook by Greg Landrum.
Could be good to have it integrated into our package instead of kcombu, as we have now. Or keep both in case of different behaviors...