On 06/15/2017 10:13 AM, Maciek Wójcikowski wrote: > Hi, > > If you really want to rely on the order of atom you can renumber them > anyhow you like with Chem.RenumberAtoms() > http://rdkit.org/Python_Docs/rdkit.Chem.rdmolops-module.html#RenumberAtoms > There is also a function which returns canonical order of atoms for > you: Chem.CanonicalRankAtoms() As I remember correctly the order may differ > from the canonical smiles, although that might have changed.
https://www.nature.com/articles/sdata201773 Unfortunately we got flooded day before yesterday and the servers doing the crunching are currently down. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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