Macs in Chemistry

Insanely great science

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iBabel 2.6

Not Just File Conversion

Version 3.0 now out and you can read about and download from here. (Last Updated February 2013)

This version is designed to support Mac OSX 10.8 and above and requires OpenBabel 2.3.

Version 2.6 can still be downloaded from here.

Noel O’Boyle has written a brilliant introduction to OpenBabel.

Intro to Open Babel from baoilleach

More screenshots here.

A Brief Summary of iBabel

Remember you need to install ChemSpotlight to access all functionality, the download here will also install OpenBabel. The full documentation is available here. If you are using Mac OS X 10.5.x you will need the latest version of ChemDraw to use the plugin in the viewer, it can be downloaded (59 MB) from the support downloads page. Marvin from ChemAxon works perfectly!

VERSIONS

The latest (20 Aug 2009) version is 2.6 and can be downloaded from here.

This is a minor update (26 Feb 2008) that fixes an issue where the viewer displays HTML code rather than the structure, this seems to only effect a very limited number of users but the fix should avoid the problem in the future. You can download the new version here.

iBabel 2.5.1 This is an updated version of the cheminformatics tool iBabel (19 February 2008), this minor update improves compatibility with Mac OS X 10.5 particularly on Intel machines. I've also modified the CAS Number lookup from PubChem, very many thanks to the guys at PubChem who showed me a more reliable way to get the appropriate SMILES strings and how to avoid the formatting issues.

If you are using Mac OS X 10.5 you need to install ChemSpotlight to access all functionality, the download here will also install OpenBabel. The full documentation is available here.

If you are using Mac OS X 10.5.x you will need the latest version of ChemDraw to use the plugin in the viewer, it can be downloaded (59 MB) from the support downloads page. Marvin from ChemAxon works perfectly!

The key new feature in version 2.5 is the ability to get the structures corresponding to CAS Numbers from PubChem. It uses the the Entrez Programming Utilities (eUtils). If it proves useful I can look at adding further search facilities using PubChem, there are more details about the CAS lookup and screenshots here. This version also improves compatibility with Mac OS X 10.5 (Leopard). You can download the new version here, or from either MacUpdate or Versiontracker. To get a better idea of the capabilities of iBabel have a look at the screenshots.

Legal Stuff

This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License.

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