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
[http://www.mestrelab.com/mestrelab/wp-content/uploads/signs/line3.jpg]
[http://www.mestrelab.com/mestrelab/wp-content/uploads/signs/M-red-200pxb.jpg]<http://www.mestrelab.com>
SANTIAGO FRAGA
Software Developer
[email protected]<mailto:%[email protected]>
MESTRELAB RESEARCH S.L.
PHONE +34881976775
FAX +34981941079
Feliciano Barrera, 9B-Bajo 15706
Santiago de Compostela (SPAIN)
Follow us:
[Mestrelab Twitter]<https://twitter.com/mestrelab> [Mestrelab Linkedin]
<https://www.linkedin.com/company/mestrelab-research> [Canal de YouTube
Mestrelab] <https://www.youtube.com/channel/UCf3MVnd3XZflv0acvTv14ww>
[MestreBlog] <http://mestrelab.com/blog/>
reaction_result.mrv
Description: reaction_result.mrv
reaction_result.rxn
Description: reaction_result.rxn
_______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
