Chapter 3: Importing and Exporting Structures and Data
Maestro 10.2 User Manual
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To import data, you must first open the
Project Table
panel, which you can do by choosing
Show Table
from the
Project
menu in the main window, or clicking the
Open/Close project
table
button in the toolbar.
When the
Project Table
panel is displayed, choose
Table
→
Import
→
Spreadsheet
. The
Import
Spreadsheet
panel is displayed. Like the
Export
and
Import
panels, this panel is a standard file
selector, with options added. To select a file to import data from, you can navigate to it with the
file selection tools, or enter its name in the
File name
text box.
When the properties are imported, you can add them to the selected entries or to all entries, by
selecting an
Import properties for
option.
If you want to add values only where the project does not have values, deselect
Overwrite
existing data
. Otherwise, existing values are replaced with values from the spreadsheet and new
values are added.
When you have selected the file and set any options, click
Open
. The
Choose Import Key
dialog box opens. In this dialog box, you determine how the rows of the spreadsheet are
mapped to the entries in the Project Table, and select the delimiter. The
File key
column lists
the properties in the spreadsheet file. The values of the key that you choose in this column are
matched to the values of the property that you choose in the
Match to property in Project Table
column. You must choose a property from each column—for example, if both the spreadsheet
and the Project Table have a Title property, you can match the rows by title. If the file key value
for a given row in the spreadsheet matches more than one entry, the properties for that row are
copied to all entries; if several file key values match a single entry, the row for the last file key
value that matches is used to import data.
Figure 3.4. The Choose Import Key dialog box.
Chapter 3: Importing and Exporting Structures and Data
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By default, the
Entry ID
property is selected in the
Match to property in Project Table
column
and also in the
File key
column if the file contains the entry ID as a property. These defaults
allow you to easily import data for entries whose properties were exported: the imported data is
associated with the correct entries because the entry ID is unique.
To continue, choose the delimiter that is used in the spreadsheet file, then click
OK
. If all the
properties in the spreadsheet already exist in the Project Table, they are imported immediately.
If any properties do not exist in the Project Table, the
New Property
dialog box opens. This
dialog box lists the property name, the property type (Boolean, Integer, Real, or String), and
number of decimal places for real properties. To change the property type, select the properties
in the table (use shift-click and control-click for multiple properties), choose the property type
from the
Type
option menu, and click
Set
. For real properties, you can set the number of
decimal places to display in the
Decimal places
text box before clicking
Set
. The default preci-
sion is set as a preference—see
Section 14.3.1 on page 345
for more information. When you
click
OK
, the properties are imported with the specified types.
Figure 3.5. The New Property dialog box.
3.5
Exporting Structures and Data to a Canvas Project
You can export the selected entries in the
Project Table
panel with their properties directly to a
Canvas project, and open the Canvas GUI with that project loaded. To do so, choose
Table
→
Export
→
To Canvas
in the Project table panel, or right-click in the selected entries and choose
Export to Canvas
. The
Export to Canvas
dialog box opens, and offers the following choices for
how the structures are exported:
•
New Canvas project
—Create a new Canvas project with these structures and properties.
•
Existing Canvas projects
—Add the structures to an existing project, either by appending
the structures, or replacing existing structures.
Chapter 3: Importing and Exporting Structures and Data
Maestro 10.2 User Manual
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Figure 3.6. The Export to Canvas dialog box.
When you click OK in this dialog box, a file selector opens so that you can navigate to a loca-
tion and name the new Canvas project or choose the existing Canvas project. Once the project
is created or updated, the Canvas GUI is started with the specified project already loaded.
3.6
Exporting Data from a Table
You can export data from any table in Maestro, either in CSV or HTML format. To do so,
right-click in the table and choose the format from the
Export Table Data
submenu. A file
selector opens in which you can navigate to a directory and enter the file name. The table must
have some data in it to export. The file that is written includes the column headings as well as
the data. The HTML file contains just the table.
3.7
Copying and Pasting Structures
You can import structures by pasting them into the Workspace. The structure must be a
SMILES string that was previously copied to the clipboard (not the paste buffer on Linux). On
Windows, you can copy a structure in ChemDraw or ISIS/Draw and paste it into the Work-
space.
A new project entry is created for the structure, with the SMILES string as the title. The struc-
ture retains any stereo (R/S or E/Z) properties it has. You can paste the structure in 2D, by
choosing
Edit
→
Paste
or pressing
CTRL+V
. SMILES strings are converted to 2D structures,
which are then placed with the centroid at the coordinate origin. If the coordinate origin is
outside the viewing area, you will not see the structure when you paste it and you will have to
click
Fit to Workspace
to see the structure.
If you want to paste the structure at another location, choose
Edit
→
Paste Special
→
By
Placing
, or press
CTRL+SHIFT+V
, then click in the Workspace where you want the centroid of
the structure to be located. The cursor changes to a plain arrow for this operation, because you
are picking a point rather than atoms.
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