Maestro User Manual

Chapter 1: Maestro Overview

Schrödinger Software Release 2015-2 

4

• Standard directories—This area contains labeled icons for the standard locations for a

file. When you select one of these items, the path option menu is updated and the list of

files and folders is updated. 

• List of current directory contents—This area lists the files and directories (folders) in the

current choice of directory. To select multiple items, use shift-click and control-click. To

scroll to files or folders that begin with a particular character, press the key for that char-

acter. The first file or folder beginning with that character is selected (and anything else is

deselected). To sort the files, click in the heading of the column you want to sort by.

•

File name 

text box—Displays the name of the file or files. Multiple items are listed in

quotes, separated by a space. You can type the file names in to this text box, with either an

absolute or a relative path, and press 

ENTER

 to perform the action. You can also type in a

path and press 

ENTER

 to change directories. 

This text box supports inline completion, and by default contains the last item selected.

To replace the text that is already there, simply type over it. When what you type does not

match anything in the current directory, the completion text disappears.

•

Files of type 

option menu—Lists the valid file names with their extensions. Choosing an

item on this option menu limits the display of the directory contents to files of the speci-

fied type. 

Set the path to your home directory. This is $HOME on Linux (usually /home/username) 

and Mac (/Users/username), and %HOME% on Windows (usually the same as 

%USERPROFILE%

).

Set the path to the a custom directory, which is created if it does not exist. See 

Section 14.1.2 on page 336

 for information on customizing this location. The default is 

the Maestro 

startup directory

.

Set the path to the Maestro current working directory. This is the 

startup directory

 unless 

you have set a preference for another directory, or changed the current working direc-

tory.

Windows only:

Set the path to My Computer.

Set the path to My Documents.

Set the path to the Desktop.

Set the path to My Network Places.

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Chapter 1: Maestro Overview

Maestro 10.2 User Manual

5

If you choose 

Custom File Filter

, a dialog box opens in which you can specify a filter for

the files that are displayed. The filter supports the common filename metacharacters and

expressions:

* 

 

Match any string of zero or more characters

? 

 

Match any single character

[chars]  

Match any one of the enclosed characters

{string1,string2,...}  Match one of the enclosed strings in the comma-separated list

• Action buttons—Along with the standard 

Cancel

 and 

Help

 buttons, there is an action but-

ton for the action to be performed on the file. The most common action buttons are 

Save

and 

Open

.

Directory selectors are similar, except that the 

File name 

text box is now a 

Directory

 text box,

and the 

Files of type

 option menu choice is 

Directories

, and cannot be changed. 

Project selectors are the same as file selectors, with the 

Files of type

 option menu choice set to

select Maestro projects.

When you first open a dialog box to choose a file, project, or directory, the 

current working

directory

 is the directory (folder) whose contents are displayed. If you navigate to some other

location in the dialog box, the dialog box remembers this location and uses it the next time it is

opened in the current Maestro session. It is not subsequently affected by changes in the current

working directory.

1.2

Maestro Workflow 

The main Maestro workflow involves performing actions on the displayed structures, to

change the appearance of the structures or to change the content of the structures. In many

cases, you will want to change only a part of the structure, which involves selecting the atoms

that you want to change. (The workflow for a product, which is supported by Maestro panels,

involves setting up and running jobs.)

Maestro has two ways of performing an action on a structure or a part of a structure: 

• Choose an action first and then select the atoms to apply the action to.

Actions are usually chosen either from a toolbar button menu or by opening a panel and

selecting options. 

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Chapter 1: Maestro Overview

Schrödinger Software Release 2015-2 

6

• Select atoms first and then choose an action to perform on them. 

Actions can be performed by opening a panel, selecting options and clicking the 

Selec-

tion

 button, or by choosing an item from the selection shortcut menu. See 

Section 2.7 on

page 26

 for more details on this shortcut menu. 

Maestro’s atom selection tools provide you with a range of options for selecting single atoms,

entire structural units, or complex combinations of atom sets. These tools are described in

detail in 

Chapter 6

. 

1.3

Maestro Projects

When you use Maestro, you are always working in a project. A project is a collection of chem-

ical structures and their associated data. The structures and data are organized into entries,

each of which can consist of multiple molecules and their properties. The project is represented

in the Project Table, which displays an ordered list of entries and associated data. 

You can open the 

Project Table

 panel by choosing 

Project 

→

 Show Table

, pressing 

CTRL+T

, or

by clicking the

 Table

 button on the 

Project

 toolbar.

Figure 1.1. The Project Table panel.

If you do not specify a project when you start Maestro, Maestro creates a scratch project. You

can work in a scratch project, but you must save it in order to use it in future sessions. Scratch

projects are stored in a temporary location—see 

Section 14.1.2 on page 336

 for more informa-

tion on this location.

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