On Dec 16, 2016, at 3:27 PM, Andrew Dalke wrote:
> 2013 RDKit didn't preserve the atom order between labeled and unlabeled atoms.
...
> I no longer have an older version of RDKit installed.
My memory is wrong. I have rebuilt a version from 2013 and been unable to find
a failure case.
That is,
016, at 14:42, Stephen Pickett <stephen.d.pick...@gsk.com> wrote:
>
> Thanks Greg, that’s clear.
>
> Stephen
>
> From: Greg Landrum [mailto:greg.land...@gmail.com]
> Sent: 16 December 2016 14:33
> To: Stephen Pickett
> Cc: rdkit-discuss@lists.sourcefor
Hi Stephen,
The new canonicalization algorithm intentionally takes the atom-mapping
information into account. The logic is that the entire SMILES provided
should be canonical, so if the SMILES includes atom maps, those atom maps
should be considered while canonicalizing.
If you have a molecule
On Dec 16, 2016, at 1:55 PM, Stephen Pickett wrote:
> With a 2013 RDkit install we get consistent canonicalization between reaction
> labelled and unlabelled atoms.
> >>> mol = Chem.MolFromSmiles('C1CC([*])CCN1')
> >>> Chem.MolToSmiles(mol)
> '[*]C1CCNCC1'
> >>> mol =
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