Open Babel

Description

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

Modulefile

openbabel

Documentation

Open Babel homepage

Usage

$ module load gcc openbabel
$ babel -i g03 output.log -o xyz converted.xyz