I was trying to rank the atoms of two PDB files of a same compound but different plymorphs collected from CCDC, using RdKit canonical ranking. But It generates different ranking for the two PDB of same compound. Do you have any suggestions how to rank the atoms or any other packages to fix the issue. Appreciate your help.

  • $\begingroup$ +1 but is your question answered here? $\endgroup$ Jan 23 at 22:53
  • $\begingroup$ I am not sure it solves my question. Surprisingly the ranking of few polymorphs matches but not for all. $\endgroup$
    – Pradip Si
    Jan 24 at 16:15


You must log in to answer this question.

Browse other questions tagged .