Giles Robertson wrote:
Dear folks,
Just wanted to point out that in version 0.5 (and older) the cis trans
isomerism gets messed up when reading in the smiles code for a small
molecule. For example C/C=C/C looks the same as C/C=C\C. Although
it is possible to edit the .cif file manually, I just thought, you
know feed back, that kind of thing.
Dear Giles,
First off, thank you.
I'd like to point out that there is no cleverness at all in Coot about
SMILES. The merit for that should be to Alexei Vagin and his LIBCHECK.
I will inform him of your note.
Regards,
Paul.
