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.


Unfortunately we got flooded day before yesterday and the servers doing
the crunching are currently down.

Dimitri Maziuk
BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu

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