Tools menu

Clean up molecule: Automatically place atoms in a molecule.

Auto layout (Ctrl+L): Automatically place molecules, arrows, and some labels in a reaction scheme.

Create custom ring: Save a molecule to the custom ring folder. This molecule will appear in the ring menu when the program is restarted.

Molecule information... Displays molecular weight, formula, and elemental analysis for a selected molecule. Molecular weight and formula may be pasted to the drawing from this dialog by checking the boxes in the dialog.

Calculate empirical formula, calculate molecular weight, empirical analysis: these menu items perform the selected calculation on a molecule. Molecular weight and formula will be displayed on the status line when the pointer passes over a molecule.

Predict 1H NMR, Predict 13C NMR, Predict IR: the spectrum and peak list for the selected molecule will be computed and displayed in a separate window.

Group submenu: select reactants and products using the Group menu to use these tools.

Group > Calculate gas-phase enthalpy change: calculate enthalpy of reaction based on total bond energies.

Group > Compare 1H or 13C NMR: compare spectra to help identify peaks which change.

Input SMILES: A dialog box will appear in whcih you can type or paste a SMILES string.

Output SMILES: The SMILES string representing the selected molecule will be displayed.

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