Importing Structures

You can import the following files to be used in predictions or queries:

Opening Existing Structure Files

To open an existing structure file:

  1. Select File | Open Structure.

  2. Locate and select the file to import, then click Open.
    Note you can also:

When you have opened a file, you can select it in the Predictions pane. The structure is shown in the structure editor and the details of any problems are shown in the Problems pane. Errors, such as valency violations, must be corrected before the structure can be processed. Warnings are for information only, so processing can continue.

About SDfiles

When you open an SDfile, its name is shown in the Predictions pane, and the structures within it are detailed in a table in the right-hand pane. Structures that you select in the table are shown below the SDfile name in the Predictions pane. You can use the Use All Structures and Deselect All options to help you make your selections.

Under the structures table, drop-down lists enable you to use information from the SDfile in the prediction. You can select:

You can then run a prediction or query for the individual files in any Nexus program. Using Derek Nexus or Sarah Nexus, you can create a single prediction for multiple structures. This is known as a batch prediction. See the Derek Nexus and Sarah Nexus help topics for more details of batch predictions.

Note  You can also rename the structure in the Predictions pane.

About SMILES Files

Only the structure that relates to the first string in the imported SMILES file is shown in the Predictions pane.

To import all structures in the SMILES file, re-save it as a .csv file and import the structures from the delimited file.

About Delimited Files

You can now import structures (and other data) in a delimited format. The following should be considered: