Structure Checker in MarvinSketch

Content

Introduction

Structure Checker is a tool for filtering drawing mistakes or special structural elements. Registering a compound in a company's database might limit the user in, for example, the introduction of non-natural isotopes, query bonds, species with charge, etc. Structure Checker works with predefined checking elements and you can choose which ones should be considered when you run a check. Structure Checker runs a check on the molecule(s) features and lists them in a separate window with the option to refresh when you make changes to your drawing.

Structure Checker's command line tool (structurechecker), Structure Checker GUI, and API for batch usage requires a Structure Checker license. This guide refers to the checkers available free in MarvinSketch as an add-on.

Usage

Setting Structure Checker configuration

Before you start using Structure Checker in MarvinSketch, consult the list of available checkers in the Preferences dialog (Edit > Preferences > Checkers tab).

pref_checkers
The default list contains checkers in alphabetical order.
Two types of checkers are listed and are distinguished by the additional 'error' tag and by different icons:

Click on the name of the checker to see additional options and select the needed options by clicking the tick box.

Checking order

Some molecule properties might change after fixing an issue. You can define a checking sequence by moving up or down the list elements. The order of the checkers may be important in case you run a Fix All action.
In order to change the sequence of the checker items, select the checker from the list and click on the up up or down down icon on the right side of the dialog window.

Add and remove checker items

To discard items from the checking sequence, select the checker and click on the remove button.
For adding new elements to the list, click on the add button and select the relevant checker.

Save and load checker configuration

Different checking lists might be needed for different compound families. To make checking simpler, you can save your checking list to your computer and open it again if you are editing the same molecule type.

You can see the path of currently applied configuration file at the bottom of the window.

External checkers

Custom checker and fixer implementations can be integrated into the list of available checkers in ChemAxon products via the menu of MarvinSketch > Preferences > Checkers > external.


External Structure Checkers and Fixers window contains two tabs: Checkers and Fixers. Add the external checker(s)/fixer(s) by pressing plus button on the relevant tab.

dialog
First, enter the URL or browse the location of JAR file containing the particular checker/fixer in field Java Archive (JAR). If the JAR file contains more than one classes, select the appropriate class from the drop-down list to add that checker or fixer to the list of external checkers or fixers; information fields will be filled automatically if checker/fixer classes use annotations (e.g., Checker/Fixer ID, Help text, Description, etc.). The Checker/Fixer ID will appear among the list of available checkers.

You can add various external checkers and/or fixers from the same or from different JAR files. The integrated external checkers and fixers can be exported to or imported from a configuration XML by using the appropriate button (Export or Import). This configuration XML file stores the class, ID and JAR file location of the set checkers and fixers.

After you have finished adding external checkers and fixers, click on OK; the newly added checkers will appear among the factory checkers. These external checkers/fixers will now also be available in Structurechecker GUI. When the external checker/fixer uses actionStringToken annotation, the checker can be referenced on the defined name in structurechecker command-line and in Chemical Terms applications as well.
See how to Add checker(s) to checker configuration.

Invalid checkers

Structure Checker configuration files may contain erroneous checker(s), i.e., Invalid Checker(s).
invalid checker
If the imported configuration file contains invalid checker(s), a warning message will appear informing the user about the issue.
Remove the invalid checker(s) from the list to accept the proper configuration.

Start Structure Checker

You can open Structure Checker at any stage of your work. As you click on the Check structure icon defaultcheck in the toolbar, or in the Structure menu, or left-click the Checker button in the statusbar, or shortcut ctrl+r, a window will appear next to the MarvinSketch window. The molecule regions found by Structure Checker are highlighted on the canvas with a light red color. If you click on any checker message, the affected area changes color to darker red. If you move the cursor over one of the affected region, the appropriate checker message is highlighted in the checker list.

Recheck the structure

After you have changed the structure (including accepting a fix), the checker will offer re-checking: click on the Check structure again in the Structure Checker window.

re-check

Another option is to turn on automatic re-checking: click the Enable automatic checking at the bottom of the text. At any point you can allow Structure Checker to fix the issues one by one or every of them by a single click.

Automatic structure checking

Turn on Automatic Check to follow every drawing step you make by a quick check. This option is switched on in the Structure menu or right-clicking the Checker inactive checker on statusbar button on the status bar which then becomes colored.

List of available checkers and fixers


Links

List of available checkers
Structure Checker GUI
structurechecker Command Line Tool
Examples of structure checking in various ChemAxon products
Structure Checker Developer Guide