Molecular alignment is very important procedure for drug design. There are lots of way to align molecules. RDKit has lots of function to align molecules. https://www.rdkit.org/docs/source/rdkit.Chem.rdMolAlign.html I often use Open3DALIGN or other similar methods. And recently I found another useful alignment tool for pymol named ‘mcsalign’. If reader has already installed pymol, you can useContinue reading “MCS alignment with rdkit and pymol #chemoinformatics #pymol #RDKit”