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Created page with "File:spreadsheet_utilities_menu.png <br><br> Provides several convenient tools for processing the structures of the compounds contained in the spreadsheet: <ol> <li>'''Rem..." |
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<li>'''Desalt''' - If the structure corresponds to a salt, removes the smaller counterion, and if possible, converts the remaining ion into a neutral form. <br>[[File:Desalt.png]]</li><br> | <li>'''Desalt''' - If the structure corresponds to a salt, removes the smaller counterion, and if possible, converts the remaining ion into a neutral form. <br>[[File:Desalt.png]]</li><br> | ||
<li>'''Clean structure''' - Automatically re-assigns 2D coordinates of atoms in order to provide the drawn structure a more visually appealing ("clean") look. <br>[[File:CleanStructure.png]]</li><br> | <li>'''Clean structure''' - Automatically re-assigns 2D coordinates of atoms in order to provide the drawn structure a more visually appealing ("clean") look. <br>[[File:CleanStructure.png]]</li><br> | ||
<li>'''Check tautomers''' - Detects possible tautomeric forms of all compounds in the spreadsheet, and for each compound that has more than one form, displays a dialog box that allows selecting which form to keep in the project:<br><br> | <li><span id="Check tautomers">'''Check tautomers'''</span> - Detects possible tautomeric forms of all compounds in the spreadsheet, and for each compound that has more than one form, displays a dialog box that allows selecting which form to keep in the project:<br><br> | ||
[[File:Select Tautomeric Form.png]]<br><br> | [[File:Select Tautomeric Form.png]]<br><br> | ||
<ol style="list-style-type:lower-latin"> | <ol style="list-style-type:lower-latin"> | ||
Revision as of 12:38, 14 June 2013
Provides several convenient tools for processing the structures of the compounds contained in the spreadsheet:
- Remove explicit H - Removes all explicitly drawn hydrogen atoms (converts them to the implicit form).
- Desalt - If the structure corresponds to a salt, removes the smaller counterion, and if possible, converts the remaining ion into a neutral form.
- Clean structure - Automatically re-assigns 2D coordinates of atoms in order to provide the drawn structure a more visually appealing ("clean") look.
- Check tautomers - Detects possible tautomeric forms of all compounds in the spreadsheet, and for each compound that has more than one form, displays a dialog box that allows selecting which form to keep in the project:
- Navigate through all possible tautomers.
- Indicates whether the currently displayed tautomer is a major, minor, or a conditions-dependent form.
- Check the box to automatically select the predominant or canonical tautomeric form for all subsequent compounds in the project.
