Re: [Rdkit-discuss] RMSD between molecules

Hi Eduardo, Have you tried a python package called RMSD? Here is the link for this package https://pypi.org/project/rmsd/. I have used this program to calculate the RMSD between conformers and it works pretty well. You just need to give the xyz matrices of each molecule as input. There are a few

[Rdkit-discuss] RMSD between molecules

Hi I'm trying to calculate the RMSD between conformers of the same molecules stores in separate mol file. I figured out a way: m1= Chem.FromMolFile('1.mol') m2= Chem.FromMolFile('2.mol') m1.AddConformer(M2.GetConformer(-1),1) AllChem.GetConformerRMS(m1,0,1) Is there another way??