Mercurial > repos > bgruening > opsin
changeset 9:96e5c3da1870
ChemicalToolBoX update.
| author | Bjoern Gruening <bjoern.gruening@gmail.com> |
|---|---|
| date | Fri, 19 Jul 2013 16:28:56 +0200 |
| parents | 12640f433fd7 |
| children | c519b76ab143 |
| files | force_pre-commit_hook_temp_file opsin.xml |
| diffstat | 1 files changed, 10 insertions(+), 8 deletions(-) [+] |
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--- 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 @@ <requirements> <requirement type="package" version="1.4.0">opsin</requirement> </requirements> - <command>java -jar \$JAVA_JAR_PATH/opsin-1.4.0-jar-with-dependencies.jar ${radicals} "${wildcards}" -o$oformat < "${infile}" > "${outfile}" </command> + <command>java -jar \$JAVA_JAR_PATH/opsin-1.4.0-jar-with-dependencies.jar "${radicals}" "${wildcards}" -o$oformat < "${infile}" > "${outfile}" </command> <stdio> <exit_code range="1:" /> <exit_code range=":-1" /> @@ -39,22 +39,24 @@ <help> -**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 + </help> </tool>