Marvin JS 6.3 - reactions - pre-release teaser

news · 8 years ago
by Eufrozina Hoffmann, Dóra Barna
From version 6.3 Marvin JS supports reactions. You can draw single or multistep reactions as well using single and/or resonance arrow, reaction operator (+ sign) and atom map. If the structure on the canvas contains only a single step reaction, then this structure will be automatically exported as a "reaction file" by Marvin JS. This means that in the exported file there will be separate blocks for reactants, products and agents making it possible to use the exported file in a reaction search. In this case, only those file formats are available in the Save dialog which support reactions (MRV, RXN, SMILES, CXSMILES, SMARTS, CXSMARTS, CML, RXN V3000, SDF, CSSDF, CDX, SKC). Please note that the conversion of the structure to a reaction file happens on server side and requires the reaction converter webservice to be available. If it is not or you draw a multistep scheme, the content of the canvas will be saved in MRV graphical format. See also the Marvin JS 6.3 - delighting educators post