Hi,
Unpaired electrons are not explicitly stored in the InChI but can be deduced
from the connectivity. Am I correct in saying that CDK currently does not
perceive single electrons from the parsed inchi string?
Because of this, InChI's of species with unpaired electrons (e.g. radicals)
will not be parsed correctly, since the atom type perception is based on the
presence of Single Electron objects in the atomContainer type.
Regards,
Nick VANDEWIELE
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