# HG changeset patch # User Bjoern Gruening # Date 1374244136 -7200 # Node ID 96e5c3da1870a3c39048f0a8bab9aa97a5eac826 # Parent 12640f433fd79e7c544fafd2a9c4a00ff2e660eb ChemicalToolBoX update. diff -r 12640f433fd7 -r 96e5c3da1870 force_pre-commit_hook_temp_file diff -r 12640f433fd7 -r 96e5c3da1870 opsin.xml --- a/opsin.xml Mon May 27 17:00:18 2013 +0200 +++ b/opsin.xml Fri Jul 19 16:28:56 2013 +0200 @@ -4,7 +4,7 @@ opsin - java -jar \$JAVA_JAR_PATH/opsin-1.4.0-jar-with-dependencies.jar ${radicals} "${wildcards}" -o$oformat < "${infile}" > "${outfile}" + java -jar \$JAVA_JAR_PATH/opsin-1.4.0-jar-with-dependencies.jar "${radicals}" "${wildcards}" -o$oformat < "${infile}" > "${outfile}" @@ -39,22 +39,24 @@ -**What it is** +.. class:: infomark + +**What this tool does** -OPSIN_ [1] is a IUPAC name-to-structure conversion tool offering high recall and precision on organic chemical nomenclature. +OPSIN_ is a IUPAC name-to-structure conversion tool offering high recall and precision on organic chemical nomenclature. -.. _Opsin: https://bitbucket.org/dan2097/opsin/overview +.. _OPSIN: https://bitbucket.org/dan2097/opsin/overview ----- +.. class:: infomark **Cite** -[1] Chemical Name to Structure: OPSIN, an Open Source Solution -Daniel M. Lowe, Peter T. Corbett, Peter Murray-Rust, Robert C. Glen -Journal of Chemical Information and Modeling 2011 51 (3), 739-753 +Daniel M Lowe, Peter T Corbett, Peter Murray-Rust, Robert C Glen - `Chemical Name to Structure: OPSIN, an Open Source Solution`_ -http://dx.doi.org/10.1021/ci100384d +.. _`Chemical Name to Structure: OPSIN, an Open Source Solution`: http://dx.doi.org/10.1021/ci100384d +