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<title>XDrawChem documentation - Tools menu</title>
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<p><b>Tools menu</b>
<p><b>Clean up molecule:</b> Automatically place atoms in a molecule.
<p><b>Auto layout (Ctrl+L):</b> Automatically place molecules, arrows, and some labels in a reaction scheme.
<p><b>Create custom ring:</b> Save a molecule to the custom ring folder. This molecule will appear in the <img src="ringtool.png">ring menu when the program is restarted.<br>
Note: Custom rings are saved in your home directory in a subdirectory called ".xdrawchem".
<p><b>Molecule information...</b> 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.<br>
Note: You may also find this information by Ctrl+Left-Clicking on a molecule while in select mode.
<p><b>Predict 1H NMR, Predict 13C NMR, Predict IR:</b> the spectrum and peak list for the selected molecule will be computed and displayed in a separate window.
<p><b>Predict pKa:</b> a dialog will appear with a list of predicted pKa values.
<p><b>Predict octanol-water partition (Kow):</b> the predicted partition coefficient will be displayed in a dialog.
<p><b>Group submenu:</b> select reactants and products using the <a href="groupmenu.html">Group menu</a> to use these tools.
<p><i>Group > </i><b>Calculate gas-phase enthalpy change:</b> calculate enthalpy of reaction based on total bond energies.
<p><i>Group > </i><b>Compare 1H or 13C NMR:</b> compare spectra to help identify peaks which change.
<p><i>Group > </i><b>Reverse reactions:</b> A rudimentary retrosynthesis function. Predict what reactions might lead to the selected molecle. List reactions and highlight affected bonds. Note: Undo (Ctrl+Z) will un-highlight bonds.
<p><b>Input SMILES:</b> A dialog box will appear in whcih you can type or paste a SMILES string.
<p><b>Output SMILES:</b> The SMILES string representing the selected molecule will be displayed.
<p><b>Build 3D model of molecule:</b> Internet connection required. Returns a 3-D model of the selected structure via Web CGI script.
<p><i><a href="index.html">Main help page</a></i>
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