Dear Chemaxon team,
I have a difficulty when trying to retrieve the right molecule for the right pH.
For instance, I have the two following molecules:
so when I use the MajorMicrospeciesPlugin, I want to retrieve the majorspecies at ph7.3.
But they seems to have the same inchi.
is it normal that 2 zwitterrion have the same inchi generated?
Any help will be appreciate on how to get the good molecule at ph 7.3
Regarding the InChI part of the question: the IUPAC software does some standardization on the molecule during the InChI generation process, and it also rearrange the charges, do I think in this case it is correct that the 2 inchis are the same.
But how can I use chemaxon do know which molecule is the good one at ph 7.3 ?
With chemaxon, I am able to built a new molecule at the right pH with MajorSpeciesPlugin but then how do I filter my 2 molecules to get one of them?
Maybe you can use a different output type for the filtering, for example unique SMILES as the simplest.
Thank you : it seems to work with smiles.
Sometimes I look for too complexe solutions.
Have a good day.