8.2 Database explorer | ![]() |
The Database explorer is a simple tool
useful to manage the databases, allowing some basic operations that can be
classified in two main groups: the first one includes the database operations
(open, close and close all) and the second one includes the molecules management
functions (put, get, update, rename and delete).
The Database explorer is showed automatically when the database is opened with
the Open/create file requester or selecting File
-> Database -> Explore main menu item.
The left box shows the gadgets for the
database management: the Database list to select the current database,
the Open button to open/create a database, the Close button to
close the selected database and the Close all button to close all
databases.
The right box includes all controls for the molecule data manipulation. To
extract a structure from the database you must select one or more molecules in
the Molecule list (the multiple selection is permitted), choose the Get
mode in order to add/replace the molecule in the current workspace or to
place the molecule in a new workspace, and finally click the Get button.
Instead of the Get button click, you can double click the molecule name
and it will be extracted automatically. The Next and Previous
button are useful for the database scanning, because they allow to get sequentially
the structures in the database.
To insert a molecule in the database, you must open its structure in the current
workspace and thus click the Put button: a dialog box will be showed to
specify the name of the molecule. Clicking the Ok button, the molecule
will be added into the database using the default parameters (molecule format,
compression, connectivity and constraints) defined when the database is created.
A structure in the database can be updated selecting it in the molecule list and
clicking the Update button. This structure will be replaced by the
molecule in the current workspace.
A molecule in the database can be renamed, selecting it and clicking the Rename
button, but remember that the molecules included in a Zip file can't renamed.
In similar way, a molecule can be removed from the database selecting it and
clicking the Remove button. The multiple selection is allowed.
The Update button is useful to force the update of the molecule list when
the database was changed by another application.
The Done button closes the Database explorer.
Important note:
The database list is shared with the Add Fragment dialog. The
fragment libraries are databases in zip format and so they appears in the
database explorer. You can do all operations but not close theirs.