Chapter 3: Importing and Exporting Structures and Data
Maestro 10.2 User Manual
47
Mapping Maestro and SD properties: To map properties in an input Maestro file to different
properties in the project, select
For Maestro files, modify property mapping
. This allows resolu-
tion of property types as well as creation of a single project property from multiple sources.
The
Map Properties
dialog box opens when you click
Open
. In this dialog box you can select a
property from the project for each property in the input file (in the first structure). You can also
save and load property mappings, so you can use different mappings for different files or proj-
ects. Mapping of properties in SD files can be done similarly by setting a preference under
Project – Importing Structures
in the
Preferences
panel—see
Section 14.2.4 on page 343
.
At the same time, you can select the properties to import, using the check boxes in the
Import
column of the
Map Properties
dialog box. Properties that are not imported cannot be mapped.
Selecting structures to display: When you import structures from a file, you can set options
to control which structures to display, and whether the structures already in the Workspace are
cleared or not. If
Replace Workspace
is selected (the default setting), Maestro automatically
clears existing structures from the Workspace. To import new structures without removing the
Workspace contents, deselect
Replace Workspace
.
Other display options are available under
Project – Importing Structures
in the
Preferences
panel—see
Section 14.2.4 on page 343
. Some of these are described below.
• To specify which structures are to be included in the Workspace, choose one of the
options from the
Include in Workspace
option menu:
No Imported Structures
,
First
Imported Structure
, or
All Imported Structures
. The default is
First Imported Structure
. If
you choose
No Imported Structures
and
Replace Workspace
is selected, the Workspace is
cleared.
• Structures that are imported are not necessarily centered on the coordinate origin, and
might not be visible even though displayed. To ensure that the view is centered on the
structures and zoomed to display all atoms upon import, select
Fit to Workspace following
import
. (This setting is persistent between Maestro sessions.)
Opening the Protein Preparation Wizard: If you are importing a PDB file, you can select
Open Protein Preparation Wizard after importing PDB file
under
Project – Importing Structures
in the
Preferences
panel, to open the
Protein Preparation Wizard
panel automatically when the
structure is imported. You can then prepare the protein for use in various applications.
Setting up pose viewing: If a pose viewer file is imported, you can perform the setup in the
Project Table automatically by selecting
For pose viewer files, turn on pose viewing
under
Project – Importing Structures
in the
Preferences
panel. You can then immediately start
viewing poses—see
Section 6.1
of the Glide User Manual for more information. This option is
selected by default.
Chapter 3: Importing and Exporting Structures and Data
Schrödinger Software Release 2015-2
48
3.1.3
Interacting with the Import Process
If the import takes more than a few seconds, or there are errors on import, the
Import Progress
dialog box opens. The dialog box shows which file is being read and how many structures have
been read. It also shows whether there have been any errors or warnings on import, and shows
the related messages in a text area. You can show or hide these messages by clicking the
Details
button. You can also copy and paste the messages into another application with the
usual key strokes.
You can suspend import by clicking the
Pause
button. This allows you to examine any
messages that
were generated, and choose whether to continue with the import or cancel it. The
button changes to
Resume
, so you can continue the import.
If you cancel the import, the structures imported successfully are kept. If you want to delete
these structures, click the
Undo
button or choose
Edit
→
Undo
in the main window.
When the import finishes, the dialog box remains open if there were any errors or warnings, or
if the messages area is displayed. The
Cancel
button changes to
OK
so that you can dismiss the
dialog box when you have finished examining the messages.
3.1.4
Importing Structures from Another Project
You can import entries from another project, by choosing
Project
→
Import from Project
. A
project selector opens, in which you can select the desired project. When you have selected the
project, the Import entries dialog box opens. This dialog box lists the title and the PDB ID for
the entries, which you can select for import. When you click
OK
, the entries are imported,
along with all their properties and auxiliary data. The entries are selected, and the inclusion of
entries is governed by the options in the
Import
panel.
3.1.5
Importing Structures by Dragging onto the Workspace
You can import structures into Maestro by dragging one or more files from your window
manager’s file explorer onto the Maestro Workspace. The structures are imported in the same
way as using the
Import
panel, except that the first structure in the first file is added to the
Workspace, and the imported structures are added to the selection in the Project Table. Drag-
and-drop is supported for Maestro, SD, MOL2, XYZ, and PDB formats.
3.1.6
Importing Structures from the PDB Database
In addition to importing PDB files, you can import structures directly from the PDB database
or from a local copy of the PDB database. To do so, you can use the
Get PDB File
dialog box,
which you open from the
Project
menu. This dialog box runs the getpdb utility, which is
described in
Section 2.3
of the General Utilities manual, and which you can use directly from