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 examples on the Github page. I hope it helps.
Max Pinheiro Jr Em ter., 9 de jun. de 2020 às 08:13, Eduardo Mayo < eduardomayoya...@gmail.com> escreveu: > 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?? > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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