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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'''), | ||
| Line 13: | Line 13: | ||
=== 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 | # 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 /> | ||
== FAQ: == | == FAQ: == | ||
| Line 28: | 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 | ||
Latest revision as of 13:04, 9 July 2012
How to:
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.
- Choose the appropriate File menu item:
- to create a blank spreadsheet (New) ,
- to use any previously filtered data (New from filtered),
- to open a previously saved project (Open) or
- to import any data from SDF files with chemical structures or tab-delimited TXT files containing SMILES notations (Import).
How to import data into a spreadsheet?
- Choose New Project in the Data Source tree.
- 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.
- In the Compound Import Wizard window, click a field in the left pane to select it. Press Ctrl while clicking to select multiple fields.
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:
move one or more selected fields and 
move all fields between panes. - Click Next, and the import progress bar will appear.
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.
- 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.
FAQ:
Which data source to use?
- 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 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 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