Hi

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 = Chem.MolFromSmiles('C1CC([*:1])CCN1')
>>> Chem.MolToSmiles(mol)
'[*:1]C1CCNCC1'

In 2015-09 we are seeing differences.
>>> mol = Chem.MolFromSmiles('C1CC([*])CCN1')
>>> Chem.MolToSmiles(mol)
'[*]C1CCNCC1'
>>> mol = Chem.MolFromSmiles('C1CC([*:1])CCN1')
>>> Chem.MolToSmiles(mol)
'C1CC([*:1])CCN1'

I can understand why canonicalization can be different between versions but I'm 
not sure whether this change in behaviour is expected?
I'm afraid that I don't have ready access to a more recent install to test this 
out.

Thanks

Stephen

________________________________

This e-mail was sent by GlaxoSmithKline Services Unlimited
(registered in England and Wales No. 1047315), which is a
member of the GlaxoSmithKline group of companies. The
registered address of GlaxoSmithKline Services Unlimited
is 980 Great West Road, Brentford, Middlesex TW8 9GS.

GSK monitors email communications sent to and from GSK in order to protect GSK, 
our employees, customers, suppliers and business partners, from cyber threats 
and loss of GSK Information. GSK monitoring is conducted with appropriate 
confidentiality controls and in accordance with local laws and after 
appropriate consultation.
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most 
engaging tech sites, SlashDot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

Reply via email to