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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reaction_result.mrv
Description: reaction_result.mrv
reaction_result.rxn
Description: reaction_result.rxn
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