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# 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''' workspace will be selected and displayed automatically. | ||
# Choose the appropriate '''File''' menu item: | # Choose the appropriate '''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'''), | ||
* to open a previously saved project ('''Open''') or | :* 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'''). | :* 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? == | === 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 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. | # 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 the tab-delimited text file is selected:<br />:* Select between text files with and without the indication of the field names in the first row of the tab-delimited table by clicking this box on or off.<br />:* Click on the field containing SMILES strings of the compounds. | ||
:When the tab-delimited text file is selected: | # Use the arrow buttons to move selected fields between panes: <br />:move one or more selected fields and <br />:move all fields between panes.<br />:You can also drag and drop fields between panes. | ||
* Select between text files with and without the indication of the field names in the first row of the tab-delimited table by clicking this box on or off. | # 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 on the field containing SMILES strings of the compounds. | |||
# Use the arrow buttons to move selected fields between panes: | |||
:move one or more selected fields and | |||
:move all fields between panes. | |||
:You can also drag and drop fields between panes. | |||
# Click '''Next''', and the import progress line 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. | # 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. | '''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. | ||
Revision as of 11:48, 24 April 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 the tab-delimited text file is selected:
:* Select between text files with and without the indication of the field names in the first row of the tab-delimited table by clicking this box on or off.
:* Click on the field containing SMILES strings of the compounds. - Use the arrow buttons to move selected fields between panes:
:move one or more selected fields and
:move all fields between panes.
:You can also drag and drop fields between panes. - Click Next, and the import progress line 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 Data Source > New Project 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.
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