I understand where the expected output is coming from, but where's the
'wrong' output coming from?
You have pmol_conv_ich-SetInAndOutFormats(inchi, inchi);
This does mean you are reading one of those InChIs and roundtripping
it? Or are you reading the SMILES somewhere else and using this
This is for marking the molecule as 2D (i.e. having 2D coordinates
associated with it). After reading a SMILES it should be marked as 0D.
- Noel
On 18 June 2013 19:48, Craig James cja...@emolecules.com wrote:
(forgot to cc list the first time...)
On Tue, Jun 18, 2013 at 10:34 AM, Noel
