Re: [Rdkit-discuss] Atom Order Canonicalization

scuss@lists.sourceforge.net" Subject: Re: [Rdkit-discuss] Atom Order Canonicalization Hi Jeffrey, this gist shows how to achieve what you need: https://gist.github.com/ptosco/36574d7f025a932bc1b8db221903a8d2 i.e., how to reorder atoms based on the result of Chem.CanonicalRankAtoms(). HTH

Re: [Rdkit-discuss] Atom Order Canonicalization

Hi Jeffrey, this gist shows how to achieve what you need: https://gist.github.com/ptosco/36574d7f025a932bc1b8db221903a8d2 i.e., how to reorder atoms based on the result of Chem.CanonicalRankAtoms(). HTH, cheers p. On Fri, Aug 14, 2020 at 8:36 PM Jeffrey Van santen < jeffrey_van_san...@sfu.ca>

[Rdkit-discuss] Atom Order Canonicalization

Hello all, I realize that this topic has been discussed in some detail (https://sourceforge.net/p/rdkit/mailman/rdkit-discuss/thread/76909664-2C16-4B61-8BEE-2196B3721EA1%40gmail.com/#msg34923617), but I remain somewhat confused. Let me layout what I am trying to achieve: I would like a method