Utilities Menu - Revision history

Kirilas: Added span ids for context help

2025-07-01T09:43:24Z

Added span ids for context help

Kirilas: Enabled pH selector section (v. 2021.2)

2022-01-31T13:08:11Z

Enabled pH selector section (v. 2021.2)

← Older revision		Revision as of 13:08, 31 January 2022
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	[[File:~~spreadsheet_utilities_menu_v2014~~.png]]		[[File:Spreadsheet_Utilities_Menu_v2021.png]]
	<br><br>		<br><br>
	Provides several convenient tools for processing the structures of the compounds contained in the spreadsheet:		Provides several convenient tools for processing the structures of the compounds contained in the spreadsheet:
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	</ol>		</ol>
	</li>		</li>
			<br>
	~~<!--~~<li><span id="pH_Selector>'''pH Selector'''</span> - Displays the [[pH_Selector]] dialog where you can view LogD curves of the chemical structures from the active project and find the suitable pH range for separation of your mixture. The calculation of LogD is performed considering penetration of ion pairs into organic phase (simulation of physiologic conditions).<br><br>[[File:Utilities_Menu_pH_Selector.png\|center]]<br>		<li><span id="pH_Selector>'''pH Selector'''</span> - Displays the [[pH_Selector]] dialog where you can view LogD curves of the chemical structures from the active project and find the suitable pH range for separation of your mixture. The calculation of LogD is performed considering penetration of ion pairs into organic phase (simulation of physiologic conditions).<br><br><!--[[File:Utilities_Menu_pH_Selector.png\|center]]<br>-->
	'''Notes:'''		'''Notes:'''
	<ul>		<ul>
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	<li>LogD calculations in pH selector are always performed using Classic LogP and pKa algorithms regardless of the model settings indicated in the Expert Panel</li>		<li>LogD calculations in pH selector are always performed using Classic LogP and pKa algorithms regardless of the model settings indicated in the Expert Panel</li>
	</ul>		</ul>
	</li~~>--~~>		</li>
	</ol>		</ol>

Kirilas: Adden hidden pH selector section

2021-12-10T10:05:15Z

Adden hidden pH selector section

@@ Line 53: / Line 53: @@
 </ol>
 </li>
 </ol>

Kirilas at 09:39, 21 June 2017

2017-06-21T09:39:00Z

← Older revision		Revision as of 09:39, 21 June 2017
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	\|- style="vertical-align: top;"		\|- style="vertical-align: top;"
	\|rowspan="2" style="width:250px; text-align:left;" \| [[Image:Utilities_menu_check_tautomers.png]]		\|rowspan="2" style="width:250px; text-align:left;" \| [[Image:Utilities_menu_check_tautomers.png]]
	\|colspan="2" style="text-align:left;"\|'''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>		\|colspan="2" style="text-align:left;"\|<span id="Check_tautomers">'''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:</span><br><br>
	\|- style="vertical-align: top; text-align: left;"		\|- style="vertical-align: top; text-align: left;"
	\|[[File:Select Tautomeric Form.png]]		\|[[File:Select Tautomeric Form.png]]

Kirilas at 07:35, 20 June 2017

2017-06-20T07:35:28Z

← Older revision		Revision as of 07:35, 20 June 2017
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	<li>'''Manage Duplicates''' - Checks whether the active project contains any duplicated structures. A dialog box is displayed for specifying structure matching algorithm settings, and how to deal with duplicated records if any are found<br><br>[[File:Utilities_Menu_Manage_Duplicates.png\|center]]<br>		<li><span id="Manage_duplicates_window">'''Manage Duplicates'''</span> - Checks whether the active project contains any duplicated structures. A dialog box is displayed for specifying structure matching algorithm settings, and how to deal with duplicated records if any are found<br><br>[[File:Utilities_Menu_Manage_Duplicates.png\|center]]<br>
	<ol style="list-style-type:lower-latin">		<ol style="list-style-type:lower-latin">
	<li>The list of options is provided alongside a honeycomb diagram that illustrates whether the central molecule would match (denoted by "=" sign) the molecules on the outside under the currently selected settings.</li>		<li>The list of options is provided alongside a honeycomb diagram that illustrates whether the central molecule would match (denoted by "=" sign) the molecules on the outside under the currently selected settings.</li>

Kristina at 14:18, 17 February 2015

2015-02-17T14:18:14Z

← Older revision		Revision as of 14:18, 17 February 2015
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	<li>Indicates whether the currently displayed tautomer is a major, minor, or a conditions-dependent form.</li>		<li>Indicates whether the currently displayed tautomer is a major, minor, or a conditions-dependent form.</li>
	<li>Check the box to automatically select the predominant or canonical tautomeric form for all subsequent compounds in the project.</li>		<li>Check the box to automatically select the predominant or canonical tautomeric form for all subsequent compounds in the project.</li>
	~~<li>...</li>~~
	</ol>		</ol>
	\|}		\|}

Kristina at 14:47, 9 January 2015

2015-01-09T14:47:08Z

← Older revision		Revision as of 14:47, 9 January 2015
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	<li>'''Manage Duplicates''' - Checks whether the active project contains any duplicated structures. A dialog box is displayed for specifying structure matching algorithm settings, and how to deal with duplicated records if any are found<br><br>[[File:Utilities_Menu_Manage_Duplicates.png]]		<li>'''Manage Duplicates''' - Checks whether the active project contains any duplicated structures. A dialog box is displayed for specifying structure matching algorithm settings, and how to deal with duplicated records if any are found<br><br>[[File:Utilities_Menu_Manage_Duplicates.png\|center]]<br>
	<ol style="list-style-type:lower-latin">		<ol style="list-style-type:lower-latin">
	<li>The list of options is provided alongside a honeycomb diagram that illustrates whether the central molecule would match (denoted by "=" sign) the molecules on the outside under the currently selected settings.</li>		<li>The list of options is provided alongside a honeycomb diagram that illustrates whether the central molecule would match (denoted by "=" sign) the molecules on the outside under the currently selected settings.</li>

Kristina at 14:35, 9 January 2015

2015-01-09T14:35:10Z

@@ Line 1: / Line 1: @@
-[[File:spreadsheet_utilities_menu.png]]
+[[File:spreadsheet_utilities_menu_v2014.png]]
 <br><br>
 Provides several convenient tools for processing the structures of the compounds contained in the spreadsheet:
 <ol>
-<li>'''Remove explicit H''' - Removes all explicitly drawn hydrogen atoms (converts them to the implicit form). <br>[[File:RemoveExplicitH.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>
-<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><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>
+|- style="vertical-align:top;"
-[[File:Select Tautomeric Form.png]]<br><br>
+| style="width:250px; text-align:left;" | [[Image:Utilities_menu_remove_explicit.png]]
-<ol style="list-style-type:lower-latin">
+| style="vertical-align:top; text-align:left;" | '''Remove Explicit H''' - Removes all explicitly drawn hydrogen atoms (converts them to the implicit form). <br>[[File:RemoveExplicitH.png]]
 <li>Navigate through all possible tautomers.</li>
 <li>Indicates whether the currently displayed tautomer is a major, minor, or a conditions-dependent form.</li>
 <li>Check the box to automatically select the predominant or canonical tautomeric form for all subsequent compounds in the project.</li>
 </ol>

Kristina at 12:38, 14 June 2013

2013-06-14T12:38:35Z

← Older revision		Revision as of 12:38, 14 June 2013
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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">

Kristina: Created page with "File:spreadsheet_utilities_menu.png

Provides several convenient tools for processing the structures of the compounds contained in the spreadsheet:

'''Rem..."

2012-07-04T14:36:59Z

Created page with "File:spreadsheet_utilities_menu.png Provides several convenient tools for processing the structures of the compounds contained in the spreadsheet: <ol> <li>'''Rem..."

New page

[[File:spreadsheet_utilities_menu.png]]
 
Provides several convenient tools for processing the structures of the compounds contained in the spreadsheet:
<ol>
<li>'''Remove explicit H''' - Removes all explicitly drawn hydrogen atoms (converts them to the implicit form). [[File:RemoveExplicitH.png]]</li> 
<li>'''Desalt''' - If the structure corresponds to a salt, removes the smaller counterion, and if possible, converts the remaining ion into a neutral form. [[File:Desalt.png]]</li> 
<li>'''Clean structure''' - Automatically re-assigns 2D coordinates of atoms in order to provide the drawn structure a more visually appealing ("clean") look. [[File:CleanStructure.png]]</li> 
<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: 
[[File:Select Tautomeric Form.png]] 
<ol style="list-style-type:lower-latin">
<li>Navigate through all possible tautomers.</li>
<li>Indicates whether the currently displayed tautomer is a major, minor, or a conditions-dependent form.</li>
<li>Check the box to automatically select the predominant or canonical tautomeric form for all subsequent compounds in the project.</li>
</ol>
</li></ol>

← Older revision		Revision as of 09:43, 1 July 2025
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	\|- style="vertical-align:top;"		\|- style="vertical-align:top;"
	\| style="width:250px; text-align:left;" \| [[Image:Utilities_menu_remove_explicit.png]]		\| style="width:250px; text-align:left;" \| [[Image:Utilities_menu_remove_explicit.png]]
	\| style="vertical-align:top; text-align:left;" \| '''Remove Explicit H''' - Removes all explicitly drawn hydrogen atoms (converts them to the implicit form). <br>[[File:RemoveExplicitH.png]]		\| style="vertical-align:top; text-align:left;" \| <span id="Remove_explicit_H">'''Remove Explicit H'''</span> - Removes all explicitly drawn hydrogen atoms (converts them to the implicit form). <br>[[File:RemoveExplicitH.png]]
	\|}		\|}
	</li>		</li>
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	\|- style="vertical-align:top;"		\|- style="vertical-align:top;"
	\| style="width:250px; text-align:left;" \| [[Image:Utilities_menu_desalt.png]]		\| style="width:250px; text-align:left;" \| [[Image:Utilities_menu_desalt.png]]
	\| style="vertical-align:top; text-align:left;" \| '''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]]		\| style="vertical-align:top; text-align:left;" \| <span id="Desalt">'''Desalt'''</span> - 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>		</li>
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	\|- style="vertical-align:top;"		\|- style="vertical-align:top;"
	\| style="width:250px; text-align:left;" \| [[Image:Utilities_menu_clean_structure.png]]		\| style="width:250px; text-align:left;" \| [[Image:Utilities_menu_clean_structure.png]]
	\| style="vertical-align:top; text-align:left;" \| '''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]]		\| style="vertical-align:top; text-align:left;" \| <span id="Clean_structure">'''Clean Structure'''</span> - 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>		</li>
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	\|- style="vertical-align: top;"		\|- style="vertical-align: top;"
	\|rowspan="2" style="width:250px; text-align:left;" \| [[Image:Utilities_menu_check_tautomers.png]]		\|rowspan="2" style="width:250px; text-align:left;" \| [[Image:Utilities_menu_check_tautomers.png]]
	\|colspan="2" style="text-align:left;"\|<span id="Check_tautomers">'''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:~~</span>~~<br><br>		\|colspan="2" style="text-align:left;"\|<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>
	\|- style="vertical-align: top; text-align: left;"		\|- style="vertical-align: top; text-align: left;"
	\|[[File:Select Tautomeric Form.png]]		\|[[File:Select Tautomeric Form.png]]