I've added two new SMILES output options:
(1) "R" - do not reuse bond symbols (e.g. c1c1Oc2c2). This is
currently in the OpenSMILES spec though I hope it will be removed.
(Note to self: check that it causes an error message if number of
rings > 99.) This may be useful for people who want t
On Thu, May 31, 2012 at 7:13 AM, Noel O'Boyle wrote:
> On 30 May 2012 16:29, Craig James 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 cau
On 30 May 2012 16:29, Craig James 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 your tautomer co
On Wed, May 30, 2012 at 10:27:14PM -0400, Geoff Hutchison wrote:
> > The one I am not quite certain about what it does is obspectrophore - it
> > seems to have no manpage, the -help output is not very helpful and a
> > wiki page on http://openbabel.org/wiki/Guides (Command-Line Programs)
> > does n
T , 2012-05-30 22:27 -0400, Geoff Hutchison rakstīja:
> > The one I am not quite certain about what it does is obspectrophore - it
> > seems to have no manpage, the -help output is not very helpful and a
> > wiki page on http://openbabel.org/wiki/Guides (Command-Line Programs)
> > does not exist, e
