Macs in Chemistry

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iBabel beta test

iBabel 2.6 beta1

This is the first beta release of the next version of iBabel, the major aim of the new version of iBabel is to provide access to the new command-line tools that are available in Open Babel 2.2.0. To find out more about the new capabilities of Open Babel 2.2.0 have a look at the release notes here. To access the tools you will need to download the latest version of Open Babel from here. If you want to use the Chemdraw plugin or Marvin as the molecule viewer/editor you will need to download them also.

The increasing number of tools has meant I've had to rethink the User Interface for the "Tool" tab, and I'm particularly grateful for the input from Alex Griekspoor and Philip Buckley. The way I've set up the interface is the input that is common to most tools (input/output files) I've left in the main tab, the input that is unique for each tool appears in the box when the tool is selected from the dropdown menu, as shown for a selection of the tools in the images below

I'e added the default values in the text boxes where appropriate and given a very brief description of the tool. The advantage of this layout is the user is only faced with the inputs neccesary for the selected tool rather than trying to pick out the appropriate options for a sea of text boxes. An additional bonus is that it should be relatively straight-forward to add new tools as they are developed by the Open Babel team. If you want a more detailed explanation of exactly what the tools do and what the individual options are you should consult the Open Babel guides.

The only other changes are minor modifications to the script that sets up all the menus, and a couple of minor bug fixes. For a desciption of iBabel check the main page. The beta version of iBabel can be downloaded from here as a 15MB zip file. I'd certainly appreciate any details of bugs that are found and also any comments on the updated GUI for the "Tools" tab.