[Rdkit-discuss] Reaction SMILES to MRV or RXN format
Open-Source Cheminformatics and Machine Learning
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From: Santiago F. <san...@me...> - 2024-02-14 14:11:35
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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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