Hi Noel,
Thanks for looking into this ... I'm on vacation right now but I'll try to
get back to it when I return after the 18th. I looked through the tautomer
code briefly, but nothing jumped out at me. The tautomer code requires a
bit of study and doesn't yield to a quick look.
Craig
On Fri,
I'm not going to spend any more time on this now, but as a brief
update, tautomer test will pass if the molecules are copied before
writing out as "can". I can only assume that this is because of
reperception of some property which invalidates some assumption in the
tautomer code. This code uses a
I've edited the SMILES writer so that it doesn't add hydrogens to
chiral centers (and fixed the resulting problems)...but tautomer test
is still failing.
- Noel
On 30 May 2012 16:29, Craig James wrote:
> Hi Tim,
>
> When I reverted the SMILES canonicalizer (that is,
> SMIBaseFormat::WriteMolecul
