Structure Checker Getting Started¶

This page is a quick-start guide that helps you get started using the Structure Checker application.

On this page you will find information on how to

specify your input molecules

configure your Checkers

set Structure Checker operating options

specify your output

run Structure Checker

digest your output

To get started with Structure Checker, install the Marvin package of Chemaxon firstly. For detailed instructions on the installation procedure, see the Structure Checker Installation Guide.

1. Specifying input molecules¶

In the first step of the structure checking process, you are asked to select your input file that contains the structures to be investigated.

2. Configuring Checkers¶

Checkers can be selected and configured subsequently that will operate on the specified set of molecules.

3. Setting options¶

Then, operation and report options should be selected.

4. Specifying the output¶

Single or separated output can be requested that will contain the structure checking results.

5. Running Structure Checker¶

After reviewing the confirmation sheet that summarizes the set options, Structure Checker can be launched by pressing Run.

6. Interpreting Structure Checker output¶

Original and transformed structures will be displayed on the Report tab. Identified issues and applied fixers will also be indicated for each structure pair.