Egon Willighagen написа:
On Tue, Apr 1, 2008 at 2:45 PM, Andreas Schüller
<[EMAIL PROTECTED]> wrote:
Hmmm, this looks like a SMILES round tripping problem to me.
Yes.
I suggest that the SmilesGenerator should produce lower case SMILES by
default now with the SmilesParser not deducing bond orders anymore but
setting the aromaticity flags.
What do others think of this?
I do support SmilesGenerator producing lower case SMILES by default.
You mentioned it is possible to switch to lower case SMILES generation
currently - could you please give a hint ?
Regards,
Nina
Egon
--
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Dr. Nina Nikolova-Jeliazkova
Institute for Parallel Processing
Bulgarian Academy of Sciences
Acad. G. Bonchev St 25-A
1113 Sofia, Bulgaria
Tel: +359 886 802011
ICQ: 10705013
www: http://ambit.acad.bg/nina
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