Hello,
Imagine that we want to simulate an ESI protonation of the molecule. We
want to add a positively charged proton to a lone pair of the oxygen atom
of the molecule. I tried to create a reaction SMARTS with extended molecule
SMARTS definition, but unfortunately, it results in ValueError error, the
description of which suggests a different problem (parsing problem).
>>> from rdkit.Chem import AllChem
>>> rxn = AllChem.ReactionFromSmarts('[O:1].[H+]>>[O:1]->[H+]')
---------------------------------------------------------------------------
ValueError Traceback (most recent call last)
<ipython-input-42-06f8a10b5869> in <module>()
----> 1 rxn = AllChem.ReactionFromSmarts('[O:1].[H+]>>[O:1]->[H+]')
ValueError: ChemicalReactionParserException: multi-step reactions not
supported
RDKit version: 2020.03.1dev1.
Could you help me with creating a dative bond in reaction SMARTS?
Best regards
Grzegorz Skoraczyński
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