Exporting Data

Data from database tables can be exported from IJC. The export process allows you to specify which Fields in the table are to be exported, as well as which file format the data is be stored in. A number of file formats are currently supported, including:

delineated text files (*.csv, *.tab)
MDL SD files (*.sdf)
ChemAxon's Marvin format (*.mrv)
Smiles strings (*.smiles, *.cxsmiles)
IUPAC InChI (*.inchi)
Excel (*.xls)

Important: The data that is exported corresponds to the data in the chosen Data Tree, and as such reflects the current query that is applied to that Data Tree, as indicated in the Query window. This allows you to export a subset of the data. If you want to export the entire data then remember to reset the query to show all structures (i.e. click the Show All button in the Query window).

Tip: Using the List managment features can be a useful way of collecting a set of results ready for export.

Tip: As all Views belonging to a Data Tree share the same current query and data, exporting from the Data Tree or one if its Views is effectively the same.

Note: Export of relational data is not currently supported.

To export data:

Right-click a Data Tree node ( ) or a view node (e.g. Grid View node (), or Form View node ()) in the Projects window and choose Export to file... from the menu. Alternatively, when working in the Grid View or Form View choose Export to file... from the File menu, or click the export icon () in the main toolbar. The Export to File wizard opens to guide you through the process.

Step 1. Specify Details:

Open the file selector to specify the file name and format of the file that you want to create. When you close the file dialog the name and format are displayed as a confirmation.
The available export options will be updated, dependent on the chosen file format. For some formats you can select fields that you want to be included in the export. By default, all fields within the database table will be included. If you want to remove any fields, choose a field under the heading 'Selected fields', and click 'Remove'. Alternatively, if you want to add any fields under the 'Available fields' heading, select the field and click Add. The order of the fields can also be adjusted using the 'Move Down' and 'Move Up' buttons. The screen shot below shows the options when exporting to SDF format.
You may need to change the character set used for the export if your data contains characters that are not supported by the default character set. This should rarely be necessary.
Click 'Next'.

Note: Usually the molecule format is determined correctly, but you may want to specify a different format, for instance specifying smiles format when exporting to a text file. Consult:
Marvin documentation
for details on specifying structure formats.

Step 2. Monitor Progress:

A progress monitor is displayed and a report of the process is output in the main window of the dialog.
Click Finish.