RDkit Discussion Group,
I am trying to get RDkit to recognize reactants and products in RedOx
reactions including
reactions which include explicit electrons using SMILES as patterns. Does
anyone have any
suggestions or ideas for how to deal with an explicit electron?
I have tried:
pattern = '[-1]'
match = mol_object.GetSubstructMatches(pattern)
but this does not work.
I am hesitant to use [H-1], which is read in and is processed, but it
technically refers to
hydride which is a legitimate molecule species and is obviously not an electron.
I can think of (possibly) another hack involving a large atomic number
(beyond typical organics),
but I am wondering if someone has a more intelligent solution, or perhaps there
is some unusual
or special SMILES notation that I am not aware of.
Ideas or suggestions are welcome. Thank you.
Regards,
Jim Metz
Northwestern University
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