Maestro User Manual

Chapter 3: Importing and Exporting Structures and Data

Maestro 10.2 User Manual

59

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

Schrödinger Software Release 2015-2 

60

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

61

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. 

---