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Kristina at 13:04, 9 July 2012

2012-07-09T13:04:07Z

Kristina: /* How to import data into a spreadsheet? */

2012-06-07T12:18:26Z

How to import data into a spreadsheet?

← Older revision		Revision as of 12:18, 7 June 2012
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	# Browse and select the previously saved sdf, mol, txt, csv, xls file containing data.		# Browse and select the previously saved sdf, mol, txt, csv, xls file containing data.
	# In the '''Compound Import Wizard''' window, click a field in the left pane to select it. Press '''Ctrl''' while clicking to select multiple fields.<br />When you choose to import data from the tab-delimited text file: toggle the check box on or off to indicate whether the first row of the tab-delimited file is a header row containing field names; designate the field containing SMILES strings of the compounds by clicking on that field in the preview table.		# In the '''Compound Import Wizard''' window, click a field in the left pane to select it. Press '''Ctrl''' while clicking to select multiple fields.<br />When you choose to import data from the tab-delimited text file: toggle the check box on or off to indicate whether the first row of the tab-delimited file is a header row containing field names; designate the field containing SMILES strings of the compounds by clicking on that field in the preview table.
	# Use the arrow buttons to move selected fields between panes: [[File:Onearrow.png\|Arrow Buttons]] move one or more selected fields and [[File:Twoarrows.png\|Arrows Buttons]] move all ~~fields between panes.<br />You can also drag and drop~~ fields between panes.		# Use the arrow buttons to move selected fields between panes: [[File:Onearrow.png\|Arrow Buttons]] move one or more selected fields and [[File:Twoarrows.png\|Arrows Buttons]] move all fields between panes.
	# Click '''Next''', and the import progress bar will appear.<br />During the import process click '''Cancel''' if you wish to abort the data import.		# Click '''Next''', and the import progress bar will appear.<br />During the import process click '''Cancel''' if you wish to abort the data import.
	# After the import completes, click '''Finish'''. The data will appear as a table (structures in rows, and calculated values, comments, references, etc. in columns) in the '''Spreadsheet''' workspace.		# After the import completes, click '''Finish'''. The data will appear as a table (structures in rows, and calculated values, comments, references, etc. in columns) in the '''Spreadsheet''' workspace.
	:'''NOTE:''' Importing new data to the open spreadsheet will append all the structures from a new data source. All the columns in the original spreadsheet associated with modules available in '''ACD/Percepta''' (i.e., the ones calculated from within the program) will be automatically populated with the calculated corresponding property values for the new appended molecules.<br />		:'''NOTE:''' Importing new data to the open spreadsheet will append all the structures from a new data source. All the columns in the original spreadsheet associated with modules available in '''ACD/Percepta''' (i.e., the ones calculated from within the program) will be automatically populated with the calculated corresponding property values for the new appended molecules.<br />
	<br />		<br />


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

Kristina at 12:20, 29 May 2012

2012-05-29T12:20:16Z

← Older revision		Revision as of 12:20, 29 May 2012
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	# Browse and select the previously saved sdf, mol, txt, csv, xls file containing data.		# Browse and select the previously saved sdf, mol, txt, csv, xls file containing data.
	# In the '''Compound Import Wizard''' window, click a field in the left pane to select it. Press '''Ctrl''' while clicking to select multiple fields.<br />When you choose to import data from the tab-delimited text file: toggle the check box on or off to indicate whether the first row of the tab-delimited file is a header row containing field names; designate the field containing SMILES strings of the compounds by clicking on that field in the preview table.		# In the '''Compound Import Wizard''' window, click a field in the left pane to select it. Press '''Ctrl''' while clicking to select multiple fields.<br />When you choose to import data from the tab-delimited text file: toggle the check box on or off to indicate whether the first row of the tab-delimited file is a header row containing field names; designate the field containing SMILES strings of the compounds by clicking on that field in the preview table.
	# Use the arrow buttons to move selected fields between panes: [[File:~~onearrow~~.png\|Arrow Buttons]] move one or more selected fields and [[File:~~twoarrows~~.png\|Arrows Buttons]] move all fields between panes.<br />You can also drag and drop fields between panes.		# Use the arrow buttons to move selected fields between panes: [[File:Onearrow.png\|Arrow Buttons]] move one or more selected fields and [[File:Twoarrows.png\|Arrows Buttons]] move all fields between panes.<br />You can also drag and drop fields between panes.
	# Click '''Next''', and the import progress bar will appear.<br />During the import process click '''Cancel''' if you wish to abort the data import.		# Click '''Next''', and the import progress bar will appear.<br />During the import process click '''Cancel''' if you wish to abort the data import.
	# After the import completes, click '''Finish'''. The data will appear as a table (structures in rows, and calculated values, comments, references, etc. in columns) in the '''Spreadsheet''' workspace.		# After the import completes, click '''Finish'''. The data will appear as a table (structures in rows, and calculated values, comments, references, etc. in columns) in the '''Spreadsheet''' workspace.

Kirilas at 07:42, 24 May 2012

2012-05-24T07:42:24Z

← Older revision		Revision as of 07:42, 24 May 2012
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	# Select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' menu bar.		# Select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' menu bar.
	# Browse and select the previously saved sdf, mol, txt, csv, xls file containing data.		# Browse and select the previously saved sdf, mol, txt, csv, xls file containing data.
	# In the '''Compound Import Wizard''' window, click a field in the left pane to select it. Press '''Ctrl''' while clicking to select multiple fields.<br />When you choose to import data from the tab-delimited text file: toggle the check box on or off to indicate whether the first row of the tab-delimited file is ~~the~~ header row containing field ~~nbames~~; designate the field containing SMILES strings of the compounds by clicking on that field in the preview table.		# In the '''Compound Import Wizard''' window, click a field in the left pane to select it. Press '''Ctrl''' while clicking to select multiple fields.<br />When you choose to import data from the tab-delimited text file: toggle the check box on or off to indicate whether the first row of the tab-delimited file is a header row containing field names; designate the field containing SMILES strings of the compounds by clicking on that field in the preview table.
	# Use the arrow buttons to move selected fields between panes: [[File:onearrow.png\|Arrow Buttons]] move one or more selected fields and [[File:twoarrows.png\|Arrows Buttons]] move all fields between panes.<br />You can also drag and drop fields between panes.		# Use the arrow buttons to move selected fields between panes: [[File:onearrow.png\|Arrow Buttons]] move one or more selected fields and [[File:twoarrows.png\|Arrows Buttons]] move all fields between panes.<br />You can also drag and drop fields between panes.
	# Click '''Next''', and the import progress bar will appear.<br />During the import process click '''Cancel''' if you wish to abort the data import.		# Click '''Next''', and the import progress bar will appear.<br />During the import process click '''Cancel''' if you wish to abort the data import.

Kirilas at 07:41, 24 May 2012

2012-05-24T07:41:39Z

← Older revision		Revision as of 07:41, 24 May 2012
Line 15:		Line 15:
	# Select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' menu bar.		# Select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' menu bar.
	# Browse and select the previously saved sdf, mol, txt, csv, xls file containing data.		# Browse and select the previously saved sdf, mol, txt, csv, xls file containing data.
	# In the '''Compound Import Wizard''' window, click a field in the left pane to select it. Press '''Ctrl''' while clicking to select multiple fields.<br />When you choose to import data from the tab-delimited text file: ~~select between text files with and without~~ the ~~indication of the field names in~~ the first row of the tab-delimited ~~table by clicking~~ the ~~check box on or off and~~ designate the field containing SMILES strings of the compounds by clicking on it.		# In the '''Compound Import Wizard''' window, click a field in the left pane to select it. Press '''Ctrl''' while clicking to select multiple fields.<br />When you choose to import data from the tab-delimited text file: toggle the check box on or off to indicate whether the first row of the tab-delimited file is the header row containing field nbames; designate the field containing SMILES strings of the compounds by clicking on that field in the preview table.
	# Use the arrow buttons to move selected fields between panes: [[File:onearrow.png\|Arrow Buttons]] move one or more selected fields and [[File:twoarrows.png\|Arrows Buttons]] move all fields between panes.<br />You can also drag and drop fields between panes.		# Use the arrow buttons to move selected fields between panes: [[File:onearrow.png\|Arrow Buttons]] move one or more selected fields and [[File:twoarrows.png\|Arrows Buttons]] move all fields between panes.<br />You can also drag and drop fields between panes.
	# Click '''Next''', and the import progress ~~line~~ will appear.<br />During the import process click Cancel if you wish to abort the data import.		# Click '''Next''', and the import progress bar will appear.<br />During the import process click '''Cancel''' if you wish to abort the data import.
	# After the import completes, click '''Finish'''. The data will appear as a table (structures in rows, and calculated values, comments, references, etc. in columns) in the '''Spreadsheet''' workspace.		# After the import completes, click '''Finish'''. The data will appear as a table (structures in rows, and calculated values, comments, references, etc. in columns) in the '''Spreadsheet''' workspace.
	:'''NOTE:''' Importing new data to the open spreadsheet will append all the structures from a new data source. All the columns in the original spreadsheet associated with modules available in '''ACD/Percepta''' (i.e., the ones calculated from within the program) will be automatically populated with the calculated corresponding property values for the new appended molecules.<br />		:'''NOTE:''' Importing new data to the open spreadsheet will append all the structures from a new data source. All the columns in the original spreadsheet associated with modules available in '''ACD/Percepta''' (i.e., the ones calculated from within the program) will be automatically populated with the calculated corresponding property values for the new appended molecules.<br />
	~~<br />~~
	~~<br />~~
	<br />		<br />

Kirilas at 07:35, 24 May 2012

2012-05-24T07:35:37Z

← Older revision		Revision as of 07:35, 24 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.		:* 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><br />~~		:* 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
	~~<br />~~		:* 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 13:53, 23 May 2012

2012-05-23T13:53:21Z

← Older revision		Revision as of 13:53, 23 May 2012
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	:'''NOTE:''' Importing new data to the open spreadsheet will append all the structures from a new data source. All the columns in the original spreadsheet associated with modules available in '''ACD/Percepta''' (i.e., the ones calculated from within the program) will be automatically populated with the calculated corresponding property values for the new appended molecules.<br />		:'''NOTE:''' Importing new data to the open spreadsheet will append all the structures from a new data source. All the columns in the original spreadsheet associated with modules available in '''ACD/Percepta''' (i.e., the ones calculated from within the program) will be automatically populated with the calculated corresponding property values for the new appended molecules.<br />
	<br />		<br />
	~~[[Image:back.png\|link=Contents\|Back to Contents]]~~<br />		<br />
	<br />		<br />

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	:* <span style="background:#00FF00"><small>Kada naudoti Trainable Libraries, Databases</small></span><br />		:* <span style="background:#00FF00"><small>Kada naudoti Trainable Libraries, Databases</small></span><br />
	<br />		<br />
	~~[[Image:back.png\|link=Contents\|Back to Contents]]~~<br />		<br />
	<br />		<br />

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

2012-05-03T11:30:42Z

Which data source to use?

← Older revision		Revision as of 11:30, 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.		:* If you wish to optimize the structure of your lead compound by modifying its fragments, choose '''Substituents''' data source and '''Structure Designer''' workspace.
	:* <small>Kada naudoti Trainable Libraries, Databases</small>		:* <span style="background:#00FF00"><small>Kada naudoti Trainable Libraries, Databases</small></span><br />
	<br
	/>
	<br />		<br />
	[[Image:back.png\|link=Contents\|Back to Contents]]<br />		[[Image:back.png\|link=Contents\|Back to Contents]]<br />
	<br />		<br />

Kristina: /* How to start a new project? */

2012-04-25T09:22:04Z

How to start a new project?

← Older revision		Revision as of 09:22, 25 April 2012
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	::* to use any previously filtered data ('''New from filtered'''),		::* to use any previously filtered data ('''New from filtered'''),
	::* to open a previously saved project ('''Open''') or		::* to open a previously saved project ('''Open''') or
	::* to ~~impo~~		::* to import any data from SDF files with chemical structures or tab-delimited TXT files containing SMILES notations ('''Import''').<br />
	rt any data from SDF files with chemical structures or tab-delimited TXT files containing SMILES notations ('''Import''').<br />
	<br />		<br />

Kristina at 07:24, 25 April 2012

2012-04-25T07:24:09Z

← Older revision		Revision as of 07:24, 25 April 2012
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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 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.
	* :<small>Kada naudoti Trainable Libraries, Databases</small>		:* <small>Kada naudoti Trainable Libraries, Databases</small>
	<br		<br
	/>		/>

← Older revision		Revision as of 13:04, 9 July 2012
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	=== How to start a new project? ===		=== How to start a new project? ===
	# After starting the program or at any time working with it, select '''New Project''' in the '''Data Source''' tree. The '''Spreadsheet''' workspace will be selected and displayed automatically.		# After starting the program or at any time working with it, select '''New Project''' in the '''Data Source''' tree. The '''[[Spreadsheet View\|Spreadsheet]]''' workspace will be selected and displayed automatically.
	# Choose the appropriate '''File''' menu item:		# Choose the appropriate '''[[File Menu\|File]]''' menu item:
	::* to create a blank spreadsheet ('''New''') ,		::* to create a blank spreadsheet ('''New''') ,
	::* to use any previously filtered data ('''New from filtered'''),		::* to use any previously filtered data ('''New from filtered'''),
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	=== How to import data into a spreadsheet? ===		=== How to import data into a spreadsheet? ===
	# Choose '''New Project''' in the '''Data Source''' tree.		# Choose '''New Project''' in the '''Data Source''' tree.
	# Select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' menu bar.		# Select '''Import''' tool in the '''[[File Menu\|File]]''' menu of the '''[[Spreadsheet View\|Spreadsheet]]''' menu bar.
	# Browse and select the previously saved sdf, mol, txt, csv, xls file containing data.		# Browse and select the previously saved sdf, mol, txt, csv, xls file containing data.
	# In the '''Compound Import Wizard''' window, click a field in the left pane to select it. Press '''Ctrl''' while clicking to select multiple fields.<br />When you choose to import data from the tab-delimited text file: toggle the check box on or off to indicate whether the first row of the tab-delimited file is a header row containing field names; designate the field containing SMILES strings of the compounds by clicking on that field in the preview table.		# In the '''Compound Import Wizard''' window, click a field in the left pane to select it. Press '''Ctrl''' while clicking to select multiple fields.<br />When you choose to import data from the tab-delimited text file: toggle the check box on or off to indicate whether the first row of the tab-delimited file is a header row containing field names; designate the field containing SMILES strings of the compounds by clicking on that field in the preview table.
	# Use the arrow buttons to move selected fields between panes: [[File:Onearrow.png\|Arrow Buttons]] move one or more selected fields and [[File:Twoarrows.png\|Arrows Buttons]] move all fields between panes.		# Use the arrow buttons to move selected fields between panes: [[File:Onearrow.png\|Arrow Buttons]] move one or more selected fields and [[File:Twoarrows.png\|Arrows Buttons]] move all fields between panes.
	# Click '''Next''', and the import progress bar will appear.<br />During the import process click '''Cancel''' if you wish to abort the data import.		# Click '''Next''', and the import progress bar will appear.<br />During the import process click '''Cancel''' if you wish to abort the data import.
	# After the import completes, click '''Finish'''. The data will appear as a table (structures in rows, and calculated values, comments, references, etc. in columns) in the '''Spreadsheet''' workspace.		# After the import completes, click '''Finish'''. The data will appear as a table (structures in rows, and calculated values, comments, references, etc. in columns) in the '''[[Spreadsheet View\|Spreadsheet]]''' workspace.
	:'''NOTE:''' Importing new data to the open spreadsheet will append all the structures from a new data source. All the columns in the original spreadsheet associated with modules available in '''ACD/Percepta''' (i.e., the ones calculated from within the program) will be automatically populated with the calculated corresponding property values for the new appended molecules.<br />		:'''NOTE:''' Importing new data to the open spreadsheet will append all the structures from a new data source. All the columns in the original spreadsheet associated with modules available in '''ACD/Percepta''' (i.e., the ones calculated from within the program) will be automatically populated with the calculated corresponding property values for the new appended molecules.<br />
	<br />		<br />
Line 27:		Line 27:
	=== 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
	:* 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