General - Revision history

Kristina: /* Do I have to choose any data source if I wish to perform single structure calculations? */

2014-10-14T11:46:19Z

Do I have to choose any data source if I wish to perform single structure calculations?

← Older revision		Revision as of 11:46, 14 October 2014
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	=== Do I have to choose any data source if I wish to perform single structure calculations? ===		=== Do I have to choose any data source if I wish to perform single structure calculations? ===
	:Each '''[[Prediction Module View\|Prediction Module]]''' allows to perform single structure calculation by pasting a 2-D structure to the '''Structure''' pane or selecting it from the built-in '''Dictionary'''. It is not necessary to choose any data set from the '''Data Source''' panel. A calculation will be performed for the presented structure automatically. The entered structure and the calculation results will be recorded in '''History''' data source, which is selected by default.<br />		:Each '''[[Prediction Module View\|Prediction Module]]''' allows to perform single structure calculation by pasting a 2-D structure to the '''Structure''' pane or selecting it from the built-in '''Dictionary'''. It is not necessary to choose any data set from the '''Data Source''' panel. A calculation will be performed for the presented structure automatically. The entered structure and the calculation results will be recorded in '''[[History]]''' data source, which is selected by default.<br />
	<br />		<br />

Kristina: /* Which data source to use? */

2014-10-14T11:45:42Z

Which data source to use?

← Older revision		Revision as of 11:45, 14 October 2014
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	:* If you wish to perform single structure calculations, it is not necessary to choose any data source.		:* If you wish to perform single structure calculations, it is not necessary to choose any data source.
	:* If you have the data set and wish to edit, filter it, perform search or batch calculations, choose '''New Project''' in the '''Data Source''' tree and select '''Import''' tool in the '''[[File Menu\|File]]''' menu of the '''[[Spreadsheet View\|Spreadsheet]]''' view.		:* If you have the data set and wish to edit, filter it, perform search or batch calculations, choose '''New Project''' in the '''Data Source''' tree and select '''Import''' tool in the '''[[File Menu\|File]]''' menu of the '''[[Spreadsheet View\|Spreadsheet]]''' view.
	:* If you wish to optimize the structure of your lead compound by modifying its fragments, choose '''Substituents''' data source and '''Structure Designer''' workspace.		:* If you wish to optimize the structure of your lead compound by modifying its fragments, choose '''[[Substituents]]''' data source and '''[[Structure Designer]]''' workspace.
	:* If you wish to browse the built-in databases, search the compounds by name, structural similarity, or by their experimental values, or view the literature references, choose one of the '''Databases''' in the '''Data Source''' tree		:* If you wish to browse the built-in databases, search the compounds by name, structural similarity, or by their experimental values, or view the literature references, choose one of the '''[[Databases]]''' in the '''Data Source''' tree
	:* If you wish to browse or edit the library that is used for training a certain model, select the relevant model and the associated library from '''Trainable Libraries''' data source		:* If you wish to browse or edit the library that is used for training a certain model, select the relevant model and the associated library from '''[[Trainable Libraries]]''' data source
	<br />		<br />

Kristina at 11:56, 11 September 2014

2014-09-11T11:56:38Z

← Older revision		Revision as of 11:56, 11 September 2014
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	=== How to set the default algorithms for logP, pKa and LogS calculation? ===		=== How to set the default algorithms for logP, pKa and LogS calculation? ===
	# First of all make sure that the '''Expert view''' is enabled, i.e. the icon looks like [[Image:Expert.png\|Expert View Icon]]		# First of all make sure that the '''Expert view''' is enabled, i.e. the icon looks like [[Image:Expert.png\|Expert View Icon]]
	# Open '''Preferences''' > '''Expert Panel''' dialog box by clicking [[Image:~~Preferences_icon~~.png\|~~Preferences~~ Icon]]		# Open '''Preferences''' > '''Expert Panel''' dialog box by clicking [[Image:Spanner_icon.png\|Spanner Icon]]
	# Choose the algorithms to be used for logP, pKa and LogS calculation by default.		# Choose the algorithms to be used for logP, pKa and LogS calculation by default.
	Or:		Or:

Kristina: /* Do I have to choose any data source if I wish to perform single structure calculations? */

2014-07-09T12:37:39Z

Do I have to choose any data source if I wish to perform single structure calculations?

← Older revision		Revision as of 12:37, 9 July 2014
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	=== Do I have to choose any data source if I wish to perform single structure calculations? ===		=== Do I have to choose any data source if I wish to perform single structure calculations? ===
	:Each '''[[Module ~~view~~\|Prediction Module]]''' allows to perform single structure calculation by pasting a 2-D structure to the '''Structure''' pane or selecting it from the built-in '''Dictionary'''. It is not necessary to choose any data set from the '''Data Source''' panel. A calculation will be performed for the presented structure automatically. The entered structure and the calculation results will be recorded in '''History''' data source, which is selected by default.<br />		:Each '''[[Prediction Module View\|Prediction Module]]''' allows to perform single structure calculation by pasting a 2-D structure to the '''Structure''' pane or selecting it from the built-in '''Dictionary'''. It is not necessary to choose any data set from the '''Data Source''' panel. A calculation will be performed for the presented structure automatically. The entered structure and the calculation results will be recorded in '''History''' data source, which is selected by default.<br />
	<br />		<br />

Kristina at 13:54, 10 July 2012

2012-07-10T13:54:53Z

Kirilas at 07:33, 24 May 2012

2012-05-24T07:33:36Z

← Older revision		Revision as of 07:33, 24 May 2012
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	Or:		Or:
	:When the '''Expert view''' is enabled, check [[Image:Expert_check_box.png\|Expert View Check Box]] box in the appropriate modules, i. e. LogP, to use the current calculation algorithm as the default one. (This check box is not visible in the '''Simple view''').<br />		:When the '''Expert view''' is enabled, check [[Image:Expert_check_box.png\|Expert View Check Box]] box in the appropriate modules, i. e. LogP, to use the current calculation algorithm as the default one. (This check box is not visible in the '''Simple view''').<br />
	~~<br />~~
	<br />		<br />

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	:* If you have the data set and wish to edit, filter it, perform search or batch calculations, choose '''New Project''' in the '''Data Source''' tree and select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' view.		:* If you have the data set and wish to edit, filter it, perform search or batch calculations, choose '''New Project''' in the '''Data Source''' tree and select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' view.
	:* If you wish to optimize the structure of your lead compound by modifying its fragments, choose '''Substituents''' data source and '''Structure Designer''' workspace.		:* If you wish to optimize the structure of your lead compound by modifying its fragments, choose '''Substituents''' data source and '''Structure Designer''' workspace.
	:* If you wish to browse the built-in databases, search the compounds by name, structural similarity, or by their experimental values, view the literature references, choose one of the '''Databases''' in the '''Data Source''' tree		:* If you wish to browse the built-in databases, search the compounds by name, structural similarity, or by their experimental values, or view the literature references, choose one of the '''Databases''' in the '''Data Source''' tree
	:* If you wish to browse or edit the library that is used for training ~~the~~ model, select the relevant model and the associated library from '''Trainable Libraries''' data source		:* If you wish to browse or edit the library that is used for training a certain model, select the relevant model and the associated library from '''Trainable Libraries''' data source
	<br />		<br />

Kirilas at 07:31, 24 May 2012

2012-05-24T07:31:51Z

← Older revision		Revision as of 07:31, 24 May 2012
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	:* If you wish to perform single structure calculations, it is not necessary to choose any data source.		:* If you wish to perform single structure calculations, it is not necessary to choose any data source.
	:* If you have the data set and wish to edit, filter it, perform search or batch calculations, choose '''New Project''' in the '''Data Source''' tree and select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' view.		:* If you have the data set and wish to edit, filter it, perform search or batch calculations, choose '''New Project''' in the '''Data Source''' tree and select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' view.
	:* If you wish to optimize the structure of your lead compound by modifying its fragments, choose '''Substituents''' data source and '''Structure Designer''' workspace. ~~<br />~~		:* If you wish to optimize the structure of your lead compound by modifying its fragments, choose '''Substituents''' data source and '''Structure Designer''' workspace.
	:* ~~<span style="background~~:~~#00FF00"><small>Kada naudoti~~ Trainable Libraries~~, Databases</small></span>~~		:* If you wish to browse the built-in databases, search the compounds by name, structural similarity, or by their experimental values, view the literature references, choose one of the '''Databases''' in the '''Data Source''' tree
	~~<br />~~		:* If you wish to browse or edit the library that is used for training the model, select the relevant model and the associated library from '''Trainable Libraries''' data source
	<br />		<br />

	=== Do I have to choose any data source if I wish to perform single structure calculations? ===		=== Do I have to choose any data source if I wish to perform single structure calculations? ===
	:Each '''Prediction Module''' allows to perform single structure calculation by pasting a 2-D structure to the '''Structure''' pane or selecting it from the built-in '''Dictionary'''. It is not necessary to choose any data set from the '''Data Source''' pane. A calculation will be performed for the presented structure automatically.<br />		:Each '''Prediction Module''' allows to perform single structure calculation by pasting a 2-D structure to the '''Structure''' pane or selecting it from the built-in '''Dictionary'''. It is not necessary to choose any data set from the '''Data Source''' pane. A calculation will be performed for the presented structure automatically. The entered structure and the calculation results will be recorded in '''History''' data source, which is selected by default.<br />
	<br />		<br />

Kristina at 13:52, 23 May 2012

2012-05-23T13:52:47Z

← Older revision		Revision as of 13:52, 23 May 2012
Line 9:		Line 9:
	:When the '''Expert view''' is enabled, check [[Image:Expert_check_box.png\|Expert View Check Box]] box in the appropriate modules, i. e. LogP, to use the current calculation algorithm as the default one. (This check box is not visible in the '''Simple view''').<br />		:When the '''Expert view''' is enabled, check [[Image:Expert_check_box.png\|Expert View Check Box]] box in the appropriate modules, i. e. LogP, to use the current calculation algorithm as the default one. (This check box is not visible in the '''Simple view''').<br />
	<br />		<br />
	~~---~~		<br />


	== FAQ: ==		== FAQ: ==

Kristina at 13:52, 23 May 2012

2012-05-23T13:52:33Z

← Older revision		Revision as of 13:52, 23 May 2012
Line 9:		Line 9:
	:When the '''Expert view''' is enabled, check [[Image:Expert_check_box.png\|Expert View Check Box]] box in the appropriate modules, i. e. LogP, to use the current calculation algorithm as the default one. (This check box is not visible in the '''Simple view''').<br />		:When the '''Expert view''' is enabled, check [[Image:Expert_check_box.png\|Expert View Check Box]] box in the appropriate modules, i. e. LogP, to use the current calculation algorithm as the default one. (This check box is not visible in the '''Simple view''').<br />
	<br />		<br />
	~~[[Image:back.png\|link=Contents\|Back to Contents]]<br />~~		---
	~~<br />~~


	== FAQ: ==		== FAQ: ==
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	:Each '''Prediction Module''' allows to perform single structure calculation by pasting a 2-D structure to the '''Structure''' pane or selecting it from the built-in '''Dictionary'''. It is not necessary to choose any data set from the '''Data Source''' pane. A calculation will be performed for the presented structure automatically.<br />		:Each '''Prediction Module''' allows to perform single structure calculation by pasting a 2-D structure to the '''Structure''' pane or selecting it from the built-in '''Dictionary'''. It is not necessary to choose any data set from the '''Data Source''' pane. A calculation will be performed for the presented structure automatically.<br />
	<br />		<br />

	~~[[Image:back.png\|link=Contents\|Back to Contents]]~~

Kristina: /* Which data source to use? */

2012-05-03T11:29:53Z

Which data source to use?

← Older revision		Revision as of 11:29, 3 May 2012
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	:* If you have the data set and wish to edit, filter it, perform search or batch calculations, choose '''New Project''' in the '''Data Source''' tree and select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' view.		:* If you have the data set and wish to edit, filter it, perform search or batch calculations, choose '''New Project''' in the '''Data Source''' tree and select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' view.
	:* If you wish to optimize the structure of your lead compound by modifying its fragments, choose '''Substituents''' data source and '''Structure Designer''' workspace. <br />		:* If you wish to optimize the structure of your lead compound by modifying its fragments, choose '''Substituents''' data source and '''Structure Designer''' workspace. <br />
	:* <small>Kada naudoti Trainable Libraries, Databases</small		:* <span style="background:#00FF00"><small>Kada naudoti Trainable Libraries, Databases</small></span>
	>
	<br />		<br />
	<br />		<br />

← Older revision		Revision as of 13:54, 10 July 2012
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	# Choose the algorithms to be used for logP, pKa and LogS calculation by default.		# Choose the algorithms to be used for logP, pKa and LogS calculation by default.
	Or:		Or:
	:When the '''Expert view''' is enabled, check [[Image:Expert_check_box.png\|Expert View Check Box]] box in the appropriate modules, i. e. LogP, to use the current calculation algorithm as the default one. (This check box is not visible in the '''Simple view''').<br />		:When the '''Expert view''' is enabled, check [[Image:Expert_check_box.png\|Expert View Check Box]] box in the appropriate modules, i. e. [[LogP]], to use the current calculation algorithm as the default one. (This check box is not visible in the '''Simple view''').<br />
	<br />		<br />

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	=== Which data source to use? ===		=== Which data source to use? ===
	:* If you wish to perform single structure calculations, it is not necessary to choose any data source.		:* If you wish to perform single structure calculations, it is not necessary to choose any data source.
	:* If you have the data set and wish to edit, filter it, perform search or batch calculations, choose '''New Project''' in the '''Data Source''' tree and select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' view.		:* If you have the data set and wish to edit, filter it, perform search or batch calculations, choose '''New Project''' in the '''Data Source''' tree and select '''Import''' tool in the '''[[File Menu\|File]]''' menu of the '''[[Spreadsheet View\|Spreadsheet]]''' view.
	:* If you wish to optimize the structure of your lead compound by modifying its fragments, choose '''Substituents''' data source and '''Structure Designer''' workspace.		:* If you wish to optimize the structure of your lead compound by modifying its fragments, choose '''Substituents''' data source and '''Structure Designer''' workspace.
	:* If you wish to browse the built-in databases, search the compounds by name, structural similarity, or by their experimental values, or view the literature references, choose one of the '''Databases''' in the '''Data Source''' tree		:* If you wish to browse the built-in databases, search the compounds by name, structural similarity, or by their experimental values, or view the literature references, choose one of the '''Databases''' in the '''Data Source''' tree
Line 23:		Line 23:

	=== Do I have to choose any data source if I wish to perform single structure calculations? ===		=== Do I have to choose any data source if I wish to perform single structure calculations? ===
	:Each '''Prediction Module''' allows to perform single structure calculation by pasting a 2-D structure to the '''Structure''' pane or selecting it from the built-in '''Dictionary'''. It is not necessary to choose any data set from the '''Data Source''' ~~pane~~. A calculation will be performed for the presented structure automatically. The entered structure and the calculation results will be recorded in '''History''' data source, which is selected by default.<br />		:Each '''[[Module view\|Prediction Module]]''' allows to perform single structure calculation by pasting a 2-D structure to the '''Structure''' pane or selecting it from the built-in '''Dictionary'''. It is not necessary to choose any data set from the '''Data Source''' panel. A calculation will be performed for the presented structure automatically. The entered structure and the calculation results will be recorded in '''History''' data source, which is selected by default.<br />
	<br />		<br />