Indeed - Andrew's approach is all you can do at the moment. I've often
thought it would be a useful option to add, and just a one or two line
change to the C++ (just skip the part where the "organic subset" is treated
as special).
Regarding SMARTS, given that "CC" is also a valid SMARTS that
Thank you Andrew, your script does the job.
Apparently, this was the original behaviour of OB back in 2011, then it has
been preferred to write H as atoms instead (
https://sourceforge.net/p/openbabel/mailman/message/26960761/).
I would include your script under GPL license if you don't mind.
On Feb 21, 2023, at 19:23, Thomas wrote:
> Is it possible to get SMILES with explicit hydrogens as a "property" of
> another atom?
> For example from the SMILES "CC" I'd like to get '[CH3][CH3]' instead of
> '[H]C(C([H])([H])[H])([H])[H]'
I don't see a direct way to do it.
I wrote
I am including OpenBabel as an alternative chemical library in a software
that uses RDKit, but I'm missing some functions.
Is it possible to get SMILES with explicit hydrogens as a "property" of
another atom?
For example from the SMILES "CC" I'd like to get '[CH3][CH3]' instead of
