Placing a + Sign

    Select the Reaction tool, then left-click on the canvas where you would like to place the + sign. If you select the reactant or the product side with the Selection tool and then press the Reaction tool, the + signs are added automatically between each reactant or product molecule. It works only if the selection does not contain other + signs or a reaction arrow.

    A reaction plus sign is added on the canvas

    Placing an Arrow

    Select the Reaction tool, then drag with it on the canvas where you would like to place the arrow. During the dragging, gray feedback shows the position of the newly forming arrow. Release the button to create the arrow. If it is necessary the length and the direction of the arrow can be changed afterward.

    Feedback of a reaction arrow

    Reaction Export - Technical Details

    If the structure on the canvas contains only a single step reaction, then it will be automatically exported as a reaction file by Marvin JS. This means that, in the exported file, there are separate blocks for reactants, products, and agents, making it possible to use the exported file in a reaction search. In this case, only file formats that support reactions are available in the Export dialog (MRV, RXN, SMILES, CXSMILES, SMARTS, CXSMARTS, CML, RXN V3000, SDF, CSSDF, CDX, SKC).

    When the structure contains more than one reaction or a multistep reaction (or when the reaction converter web service is not available), the structure will not be converted into a reaction file. In this case, there will not be reactant/product/agent blocks in the exported files, and the + signs and arrows of the reaction(s) will be exported as text characters.

    {info} Before Marvin JS 16.9.12, the conversion of the structure to a reaction file happened on the server-side and required the reaction converter web service. You can try out this with the EXTERNAL property.

    Displaying Reactions

    The reaction operators are movable by dragging them on the canvas with an active Selection tool.

    Moving the reaction plus sign on the canvas

    Deleting Reaction Operators

    You can delete reaction operators by clicking on them with an active Delete tool, or by selecting them, then pushing the Delete key.

    Deleting a reaction plus sign

    Clicking the middle of the arrows when the Reaction tool is active deletes the arrow.

    Deleting a reaction arrow

    Merged Agents

    Merged agents represent a special grouping inside Marvin JS, which allows you to handle structures together as one molecule in .mrv format. This could be important when you need to visually indicate that separated structures belong together, for example, salts or if you need to use the .mrv file in other software.

    Creating merged agents

    On hover squared brackets appear around the structures, and bonds and atoms in the group are indicated in grey.

    The merged group is automatically removed if only one structural part remains in it, or if the group is moved to reactant or product position.

    The grouping can be also removed, with the Unmerge Agent(s) action that is available from the context menu.

    Removing merged agents grouping