I originally used "C=0" but using "[C-]#[O+]" gives the following roundtrip
for me:
[C-]#[O+] -> SDF -> [C-]#[OH]
Since writing the above I tried installing the latest version of Open Babel
and using "C=0" now gives an error and using "[C-]#[O+]" gives the correct
result. Thanks for the help with
Dear users of openbabel,
I am trying to generate conformers using openbabel. After trying
confab, which takes rather long for large molecules, I tried the
genetic algorithm and got really nice results. However, when I was
testing different scoring methods I noticed that the results I
obtai
