Maestro User Manual

Chapter 3: Importing and Exporting Structures and Data

Maestro 10.2 User Manual

57

Just entry names 

If you choose 

Just entry names

, the file name is constructed from the entry name, and the 

File

name

 option menu becomes unavailable. You can choose the file type from the 

Files of typ

e

option menu as usual. For the above example, the new files are named

combination-3.mae

combination-4.mae

combination-5.mae

and a dialog box confirms that the files were written to the desired directory.

Just entry titles 

Just group titles

If you choose 

Just entry titles

 or 

Just group titles

, the file name is constructed from the entry

title or group title, with special characters and blanks replaced with underscores (_). For two

entries with titles “Acetic acid” and “Methyl salicylate”, the new files are named

Acetic_acid.mae

Methyl_salicylate.mae

The 

File name

 option menu is unavailable in this case. You can choose the file type from the

Files of typ

e option menu as usual.

3.3

Exporting Data to a Spreadsheet

The Project Table does not have full spreadsheet capabilities, but you can export data to a

spreadsheet file, manipulate it in a spreadsheet program, then re-import it into Maestro.

Exporting data to a spreadsheet file is done from the 

Export Spreadsheet

 panel. The data that

you can export are the properties in the Project Table. To export data, you must first open

Project Table

 panel, which you can do by choosing 

Project 

→

 Show Table

 in the main window

or clicking the 

Open/Close project table

 button on the toolbar.

When the 

Project Table

 panel is displayed, choose 

Table 

→

 Export 

→

 Spreadsheet

. The 

Export

Spreadsheet

 panel is displayed. The layout of this panel is similar to that of the 

Export

 and

Import

 panels, with standard file navigation and selection tools, and an 

Options

 button for

showing and hiding the settings. 

Selecting a directory: To specify the directory to export to, you can enter it in the 

File name

text box, or navigate to it using the standard locations, the navigation buttons, or the option

menu at the top of the panel. The path displayed in the option menu and the lists are then

updated for the chosen directory. 

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Chapter 3: Importing and Exporting Structures and Data

Schrödinger Software Release 2015-2 

58

Selecting a file: If the file exists, you can select it from the list or enter its name in the 

File

name 

text box. If you want to export to a new file, enter the name in the 

File name 

text box.

You can specify an absolute or relative path in the 

File name 

text box in addition to the file

name. Existing files will be overwritten. 

The selection of entries, properties and delimiter is made in the settings section, which you

show or hide by clicking 

Options

.

Selecting entries to export data from: The 

Entries

 option menu allows you to choose

different classes of entries to export data from: 

All

, 

Shown

, 

Selected

, and 

Included

. The default

is 

All

. For more information on showing, selecting, and including entries, see 

Section 9.5 on

page 197

 and 

Section 9.6 on page 203

.

Selecting properties to export: You can choose whether to export all properties, the shown

properties, or your choice of properties by selecting 

All

, 

Shown

, or 

Selected

 from the 

Proper-

ties

 option menu. The row number and the inclusion state are not exported. All other properties

can be exported, including the Booleans represented in the 

Title

 column for the auxiliary data.

To limit the range of properties exported, you can hide columns by using the 

Properties

shortcut menu in the 

Project Table

 panel (right-click in the column heading), then export only

the shown properties. Alternatively, you can choose the properties to export, by choosing

Selected

 from the 

Properties

 option menu, clicking 

Select

, and selecting the properties in the

property selector that opens. The property selection is stored in the project for later use and as

a user preference. Initially, the selection is set to the shown properties. 

The entry title is always in the first column in the exported file. 

Selecting a delimiter: You can choose from the two standard delimiters, a comma and a tab

character, or choose 

other

, then enter your own delimiter in the text box. 

Once you have made your selection, click 

Save

 in the 

Export Spreadsheet 

panel.

3.4

Importing Data From a Spreadsheet

Once you have exported data from Maestro and manipulated it in a spreadsheet, you can re-

import the data into Maestro. You can also import data that did not originate from Maestro.

Importing data from a spreadsheet file is done from the 

Import Spreadsheet

 dialog box, and the

data is added to entries in the Project Table. The data that you import must therefore match

entries in the project. For data that you exported from Maestro, matching should be no

problem, but for data that did not originate from Maestro, you must ensure that there is a

proper match to the entries in the Project Table. 

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