[Rdkit-discuss] Reaction SMILES to MRV or RXN format

[Santiago F. <san...@me...>]

Good morning
      I am trying to convert some reactions in SMILES format to RXN and MRV format, but I am not able to obtain
      a good representation. The reaction components are really messed up in the final output.

      For example, using this reaction SMILES, these are the steps I am following:

     string reaction = "C.CO>cno.NN>coc.[H][H]";

     RDKit::ChemicalReaction* result = RDKit::RxnSmartsToChemicalReaction(reaction, nullptr, true, true);
     RDDepict::compute2DCoordsForReaction(*result);

     string mrvReaction = RDKit::ChemicalReactionToMrvBlock(*result, false);
     or
     string rxnReaction = RDKit::ChemicalReactionToRxnBlock(*result, true, true);

     I am attaching both results.

 Best regards
 Santiago

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SANTIAGO FRAGA
Software Developer
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