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Structure Drawing Tools
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Reaction Role Tool
The Reaction Role tool can be used to modify reaction roles that are automatically
assigned when in reaction drawing mode. Point to a atom in the fragment whose role
you want to change, using the arrow cursor and click. Select the role you want to use
from the Role Specification Selection dialog.
Note: Reaction tools are disabled for normal drawing modes. Select the Rxn Tool
from the toolbar or choose Show Reactions from the Display Menu.
Reaction Site Tool
Reaction Sites can be specified on bonds. Using the star cursor, point to each bond
in turn that you want to assign a reaction site label to and click. The options are:
CC - this bond is completely changed, that is either formed or broken.
PC - this bond is partially changed, that is the bond value changes, for example an
exact bond becomes normalized.
XC - the bond may be either completely or partially changed.
NC - the bond is unchanged.
NON - no reaction site specification is declared.
Note: Reaction tools are disabled for normal drawing modes. Select the Rxn Tool
from the toolbar or choose Show Reactions from the Display Menu.
Atom Mapping Tool
The Atom Mapping tool is used to specify a correspondence between atoms in the
reactant and atoms in the product.
To use this tool:
1. Click the Atom Mapping tool from the Vertical Tool Palette.
2. In the dialog box, select either the Manual Mapping or the Automatic Mapping
option to get a message telling you how to use the selected option.
Manual Mapping - Using the cross cursor, point to an atom in the reactant and click
and then point to the corresponding atom in the product. The atoms will be assigned
a mapping number 1. Repeat for subsequent pairs of reactant and product atoms.
Automatic Mapping - This option causes the fragments to be automatically mapped
where possible.
To delete mappings, use the Eraser Tool or the Delete Mappings command from
the Edit Menu.
Reactant atoms can only be mapped onto product atoms (and vice-versa), and two
different atoms cannot be mapped.