Fixed in r4870 by forcing reperception of aromaticity, etc. before
calling the functor. I think this is a bug fix actually. Previously,
the test only passed as a side-effect of the molecule copy operation
in smiles output (I think).
All tests now pass. Hopefully we can keep it that way. :-)
-
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 cja...@emolecules.com wrote:
Hi Tim,
When I reverted the SMILES canonicalizer (that is,
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
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,
On 30 May 2012 16:29, Craig James cja...@emolecules.com wrote:
Hi Tim,
When I reverted the SMILES canonicalizer (that is,
SMIBaseFormat::WriteMolecule()) back so that it doesn't copy the molecule, I
solved the performance problem, but it causes the Tautomer Test to fail.
I've looked through
On Thu, May 31, 2012 at 7:13 AM, Noel O'Boyle baoille...@gmail.com wrote:
On 30 May 2012 16:29, Craig James cja...@emolecules.com wrote:
Hi Tim,
When I reverted the SMILES canonicalizer (that is,
SMIBaseFormat::WriteMolecule()) back so that it doesn't copy the
molecule, I
solved the
Hi Tim,
When I reverted the SMILES canonicalizer (that is,
SMIBaseFormat::WriteMolecule()) back so that it doesn't copy the molecule,
I solved the performance problem, but it causes the Tautomer Test to fail.
I've looked through your tautomer code briefly, but before I spend a great
deal of time
