I have two .pdb files describing two (small ligand) molecular structures. I need to determine if these two pdbs describe the same molecule, perhaps in different spatial conformations. Is there a program, or a combination of tools that will allow me to do this?
Moreover, if the two pdbs are determined to be from the same molecule, it could be that the atoms are in different orders. So I also need a way to identify the atoms in one PDB with the atoms in the other PDB.
I am dealing with thousands of pdbs, so I need an automatic way to do this comparison.