Start the BioPath.Explore system in reaction mode:
Input a C=O bond on the reactant side of the Java Molecule Editor:
Label the carbon and oxygen atom by clicking on "123" in the button bar of the JME.
After that, click on the carbon atom. The number "1" will be assigned automatically to this atom. Click on the oxygen atom to set number "2".
Now copy the reactant molecule to the product side by clicking on the arrow button of the JME.
This action will copy the reactant molecule to the product side.
Modify the product molecule to an alcohol fragment, by first changing the bond order.
Add a hydrogen atom to the product molecule by adding a new bond to the oxygen atom of the product molecule. Then click on the element "X" in the atom list bar on the left hand side of the JME:
A little window will open, in which H should be typed in (on default this
"H" is already present). In case no new window appears, it might
be already opened in minimalized mode.
Close the little window and change the terminal atom type to a hydrogen atom.
In order to specify open sites at both fragments, open the Atom/Bond Query
windows by clicking on the "QRY" button in the button bar of JME.
Select "Any" and "C" in the Atom/Bond Query window.
"#6" should appear in the last line.
After that click on both carbon atoms in order to specify these atoms as open sites. Close the Atom/Bond Query window.
Finally, the changing of the bond order has to be specified: In the query form change to the tab Advanced Search and click on the entry Reactant/Product constraints. Now you will see six new entry fields to set the reaction center for the reactant and product side. In the first row of the reactant side change the drop-down dialog to Change bond order and input "1 2" in the entry field. In the same way specify the change on the product side.
Now the input of the reaction query is finished. Click on "Search" in the navigation bar of BioPath.Explore and after a few seconds the histlist is shown.
