Running an ICH M7 Batch Prediction

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

Note  You can select any combination of structure types, such as Molfiles, Ceres files, SMILES files, and so on.

To start a batch prediction:

  1. Select the structures you want to batch process. See the Importing Structures topic in the Nexus help for details of SDfiles.
    A summary of the files you have selected is displayed in the Summary pane.

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

  1. The prediction progress and results are displayed in the results panes.

If a structure cannot be processed, the batch prediction continues and the reason why the structure was not processed is reported in the results grid. It is also reported in any Report per batch report that is generated. Individual reports for failed structures are not created.

A log file (batchLog.log) is created in the specified report directory for each batch prediction. This file contains processing information, such as time taken to complete the process, the prediction options and the results. The file is overwritten with each batch prediction session.

ICH M7 Batch Prediction Setup

This page presents the options in the following panes:

Data Sources

Here the Derek knowledge base and Sarah prediction model that will be used to generate your ICH M7 prediction are shown.

Chemical Perception (Derek only)

You can change the following options to include or exclude the perception of tautomers and structural fragments:

Species

Displays the species that is used for your ICH M7 prediction.

Endpoints

Displays the endpoint that is used for your ICH M7 prediction.

Report Configuration

The report options for predictions are at the bottom of the Batch Prediction Setup page.

To change the settings for the reports, use the following options:

The tabbed area below the Directory field allows you to configure and create many types of report from your batch prediction. The tab name displays the type and format of the report configured in that tab.

To add a new report click a new empty tab .

The options within each tab are:

To remove a report click on the relevant tab.


Defaults

If you change any settings, you can save these as your 'user defaults', which you can use for other predictions.

To save the settings, click Set As User Defaults. In future predictions, you can use either these user defaults or the system defaults.