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
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
k
