Creating Batch Predictions in Sarah

You can create a single prediction for multiple input structures, that are listed in the Predictions pane. This is known as a batch prediction. The batch prediction function becomes available when you:

Note  You can select any combination of structure types, such as molfiles, Ceres files and SMILES files.
For further information about SDfiles see the Importing Structures topic in the Nexus help.

To create a batch prediction:

  1. Select the structures or SDfile in the Prediction pane (see bullet points above).

  2. To map the fields and terms used during the prediction with values contained in your input SDfile select the appropriate tag from the drop-down boxes (at the bottom of the page) for Name, Average Molecular Mass, LogP and LogKp.

  3. You can either use the default prediction setup options or change the settings before creating a prediction:

If a structure cannot be processed, the batch prediction continues and the reason why the structure was not processed is reported in the results and any reports generated when the Report for batch type is used.

Individual reports are not created for failed structures.