OPSIN is a Java(1.6+) library for IUPAC name-to-structure conversion offering high recall and precision on organic chemical nomenclature.
|License||Artistic License 2.0|
With an activated Bioconda channel (see 2. Set up channels), install with:
conda install opsin
and update with:
conda update opsin
Opsin is Java program that comes with a custom wrapper shell script. This shell wrapper is called “opsin” and is on $PATH by default. By default “-Xms512m -Xmx1g” is set in the wrapper. If you want to overwrite it you can specify these values directly after your binaries. If you have _JAVA_OPTIONS set globally this will take precedence. For example run opsin with “opsin -Xms512m -Xmx1g –help”
A Docker container is available at https://quay.io/repository/biocontainers/opsin.