Kristina at 13:48, 17 February 2015

2015-02-17T13:48:56Z

← Older revision		Revision as of 13:48, 17 February 2015
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	[[File:data_sources_substituents.png\|left]]		[[File:data_sources_substituents.png\|left]]
	* '''New Substituent Set''' – select to create an empty project and edit it in the '''[[Spreadsheet View\|Spreadsheet]]''' workspace. Here you can from create a new set of substituents from scratch. Note that the built-in Structure Editor displays a special tool that allows you to mark the attachment point "R" when editing the structures in a '''Substituents''' project.<br><br>		* '''New Substituent Set''' – select to create an empty project and edit it in the '''[[Spreadsheet View\|Spreadsheet]]''' workspace. Here you can from create a new set of substituents from scratch. Note that the built-in Structure Editor displays a special tool that allows you to mark the attachment point "R" when editing the structures in a '''Substituents''' project.<br><br>
			* '''Open Substituent Set''' – click to open any of the previously saved set of substituents as CHS or PCB file.<br><br>
	* '''My Substituent Set''' – a default name that is given to a new project before it is saved and named by the user. Substituent sets created by automatic tools are given other default names, such as ''Retrosynth'' or ''ReplacedFragments''.<br><br>		* '''My Substituent Set''' – a default name that is given to a new project before it is saved and named by the user. Substituent sets created by automatic tools are given other default names, such as ''Retrosynth'' or ''ReplacedFragments''.<br><br>
	* All currently opened Substituent sets are listed under the '''Substituents''' node in the '''Data source''' panel. The user can switch between them by selecting the one of interest. <br><br>Right-click any substituent set to close or save it.<br><br>		* All currently opened Substituent sets are listed under the '''Substituents''' node in the '''Data source''' panel. The user can switch between them by selecting the one of interest. <br><br>Right-click any substituent set to close or save it.<br><br>
	Similarly to usual projects, the substituent files that are currently closed, by have been most recently opened in '''ACD/Percepta''' are listed under the '''Recent projects''' node. Select any of these previously saved file to quickly re-open it.		Similarly to usual projects, the substituent files that are currently closed, by have been most recently opened in '''ACD/Percepta''' are listed under the '''Recent projects''' node. Select any of these previously saved file to quickly re-open it.

Kristina: Created page with "'''Substituents''' in '''ACD/Percepta''' is a special type of '''Projects''' that can used as a source of structural fragments for generating analogs in '''Structure Desig..."

2013-02-12T13:57:21Z

Created page with "'''Substituents''' in '''ACD/Percepta''' is a special type of '''Projects''' that can used as a source of structural fragments for generating analogs in '''Structure Desig..."

New page

'''Substituents''' in '''ACD/Percepta''' is a special type of '''[[Projects]]''' that can used as a source of structural fragments for generating analogs in '''Structure Designer'''. Instead of full molecules, the Substituent sets contain disconnected structural fragments with the attachment point labeled as "R". '''ACD/Percepta''' comes with a built-in set of substituents that incorporates 16036 distinct structural moieties. The common way to create custom substituent sets is to run the tools provided in '''[[Fragmentate_Menu|Fragmentate menu]]''' in the '''[[Spreadsheet View|Spreadsheet]]''' workspace against your set of compounds. These tools include '''Retrosynthetic''' fragmentation designed with synthetic accessibility in mind, as well as '''Find and Replace''' fragments tool that uses a reaction database file that defines custom fragmentation rules.
 
[[File:data_sources_substituents.png|left]]
* '''New Substituent Set''' – select to create an empty project and edit it in the '''[[Spreadsheet View|Spreadsheet]]''' workspace. Here you can from create a new set of substituents from scratch. Note that the built-in Structure Editor displays a special tool that allows you to mark the attachment point "R" when editing the structures in a '''Substituents''' project. 
* '''My Substituent Set''' – a default name that is given to a new project before it is saved and named by the user. Substituent sets created by automatic tools are given other default names, such as ''Retrosynth'' or ''ReplacedFragments''. 
* All currently opened Substituent sets are listed under the '''Substituents''' node in the '''Data source''' panel. The user can switch between them by selecting the one of interest. Right-click any substituent set to close or save it. 
Similarly to usual projects, the substituent files that are currently closed, by have been most recently opened in '''ACD/Percepta''' are listed under the '''Recent projects''' node. Select any of these previously saved file to quickly re-open it.

Substituents - Revision history

Kristina at 13:48, 17 February 2015

Kristina: Created page with "'''Substituents''' in '''ACD/Percepta''' is a special type of '''Projects''' that can used as a source of structural fragments for generating analogs in '''Structure Desig..."