Maestro User Manual

Chapter 3: Importing and Exporting Structures and Data

Maestro 10.2 User Manual

55

Specifying the source of the structures: You can save structures directly from the Workspace

or write files containing structures from one or more project entries. To write out the contents

of the Workspace to a file, choose 

Workspace (all atoms) 

from the 

Structure source to be

exported

 option menu. This is equivalent to writing the included entries. If you only want the

displayed atoms to be written to a file, choose 

Workspace (Displayed atoms only)

. The atoms

are written as a single structure, even if there are multiple entries in the Workspace. To write

out the entries that are selected in the Project Table, choose 

Project Table (selected entries)

. If

there are no selected entries in the Project Table, 

Workspace

 is selected by default.

Specifying the properties to export: You can export all properties from the Project Table, the

properties that are shown in the Project Table, or the properties that you select, by choosing 

All

,

Shown

, or 

Selected

 from the 

Properties to be exported

 option menu. To change the shown

properties, choose 

Property 

→

 Show

 in the 

Project Table

 panel. To select properties for export,

choose 

Select

 from the option menu, then click the 

Select

 button. A property selector opens, in

which you can choose the properties. 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 properties are written in the order in which they appear in the Project Table. You can

change the order of the properties in the 

Reorder Properties

 dialog box (see 

Section 9.11.15 on

page 246

).

Exporting to single or multiple files: You can export entries to a single, multi-structure file,

to multiple files each of which contains a single entry, or to multiple files each of which

contains all the entries from a single entry group. From the 

Files

 option menu, choose 

Export

all entries to the same file

, 

Export each entry to a different file

, or 

Export each entry group to a

different file

. If you export to one of the Babel-supported formats, you can only export a single

structure to each file, so you must choose 

Export all entries to a different file

. The exception is

XYZ (or MYZ) format, which supports multiple structures in a single file. 

3.2.3

Exporting Multiple Files

If you want to save each entry or each entry group to a separate file, you must specify how to

name the files by choosing one of the naming schemes from the 

File Names Are

 option menu.

The naming schemes are described below. 

Note:

Because entry names, entry titles, and group titles are not unique, choosing any option

that involves the names or titles does not guarantee that the file name is unique. You

must make sure that these names or titles are unique. Otherwise, Maestro will offer to

either overwrite a previously created file with the same name or to skip writing the file,

and in either case not all the entries will be exported.

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Chapter 3: Importing and Exporting Structures and Data

Schrödinger Software Release 2015-2 

56

File name + entry name 

File name + group title

If you choose 

File name + entry name

 or 

File name + group title

, you must select a file or type

in a file stem. The entry name or group title and the file suffix are appended to the file stem. If

you choose a file name, the suffix is the suffix of that file name. For example, if you are

exporting the entries combination-3, combination-4, and combination-5 as separate files,

and you select the file structure.maegz, the new files are named

structure_combination-3.maegz

structure_combination-4.maegz

structure_combination-5.maegz

If you typed in the file stem HIV, the following files would be written, with the default exten-

sion .mae (or the extension for the selected file type):

HIV_combination-3.mae

HIV_combination-4.mae

HIV_combination-5.mae

File name + entry ID 

File name + group ID

If you choose 

File name + entry ID

 or 

File name + group ID

, you must select a file or type in a

file stem. The entry ID or group ID and the file suffix are appended to the file stem. If you

choose a file name, the suffix is the suffix of that file name. For example, if you are exporting

the entries with IDs 3, 4, and 5 to separate files, and you select the file structure.mae, the

new files are named

structure3.mae

structure4.mae

structure5.mae

File name + automatic number 

If you select 

File name + automatic number

, you must specify a filename. The files are given

the same name and extension as the selected file, but numbers are added in sequence to the

base file name. For the example above, with the file structure.mae, the new files are named

structure_1.mae

structure_2.mae

structure_3.mae

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