Mercurial > repos > bgruening > opsin
changeset 0:cda22c799d0a draft default tip
Uploaded
author | bgruening |
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date | Thu, 15 Aug 2013 03:37:25 -0400 |
parents | |
children | |
files | opsin.xml repository_dependencies.xml test-data/iupac_names.txt test-data/opsin_results.smi tool_dependencies.xml |
diffstat | 5 files changed, 91 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/opsin.xml Thu Aug 15 03:37:25 2013 -0400 @@ -0,0 +1,62 @@ +<tool id="ctb_opsin" name="IUPAC name-to-structure" version="0.1"> + <description>converter (OPSIN)</description> + <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="1000" shared_inputs="" merge_outputs="outfile"></parallelism> + <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> + <stdio> + <exit_code range="1:" /> + <exit_code range=":-1" /> + <regex match="Error:" /> + <regex match="EXception:" /> + </stdio> + <inputs> + <param format="tabular,text" name="infile" type="data" label="IUPAC names" help="Dataset missing? See TIP below"/> + <param name="oformat" type="select" label="Output format"> + <option value="smi">SMILES</option> + <option value="cml">Chemical Markup Language</option> + <option value="inchi">InChI</option> + </param> + <param name='radicals' type='boolean' label='Enables interpretation of radicals' truevalue='--allowRadicals' falsevalue='' /> + <param name='wildcards' type='boolean' label='Radicals are output as wildcard atoms' truevalue='--wildcardRadicals' falsevalue='' /> + </inputs> + <outputs> + <data format="smi" name="outfile"> + <change_format> + <when input="oformat" value="cml" format="cml"/> + <when input="oformat" value="inchi" format="inchi"/> + </change_format> + </data> + </outputs> + <tests> + <test> + <param name="infile" value="iupac_names.txt"/> + <param name="oformat" value="smi"/> + <output name="outfile" file="opsin_results.smi"/> + </test> + </tests> + <help> + + +.. class:: infomark + +**What this tool does** + +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 + +----- + +.. class:: infomark + +**Cite** + +Daniel M Lowe, Peter T Corbett, Peter Murray-Rust, Robert C Glen - `Chemical Name to Structure: OPSIN, an Open Source Solution`_ + +.. _`Chemical Name to Structure: OPSIN, an Open Source Solution`: http://dx.doi.org/10.1021/ci100384d + + + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/repository_dependencies.xml Thu Aug 15 03:37:25 2013 -0400 @@ -0,0 +1,4 @@ +<?xml version="1.0"?> +<repositories description="This requires the Molecule datatype definitions (e.g. SMILES, InChI, SD-format)."> + <repository changeset_revision="85eca06eefc6" name="molecule_datatypes" owner="iuc" toolshed="http://toolshed.g2.bx.psu.edu" /> +</repositories>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/iupac_names.txt Thu Aug 15 03:37:25 2013 -0400 @@ -0,0 +1,4 @@ +acetonitrile +bla +foo +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/opsin_results.smi Thu Aug 15 03:37:25 2013 -0400 @@ -0,0 +1,4 @@ +C(C)#N + + +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tool_dependencies.xml Thu Aug 15 03:37:25 2013 -0400 @@ -0,0 +1,17 @@ +<tool_dependency> + <package name="opsin" version="1.4.0"> + <install version="1.0"> + <actions> + <action type="download_by_url">https://bitbucket.org/dan2097/opsin/downloads/opsin-1.4.0-jar-with-dependencies.jar</action> + <action type="move_file"> + <source>opsin-1.4.0-jar-with-dependencies.jar</source> + <destination>$INSTALL_DIR/jars</destination> + </action> + <action type="set_environment"> + <environment_variable name="JAVA_JAR_PATH" action="set_to">$INSTALL_DIR/jars</environment_variable> + </action> + </actions> + </install> + <readme>Opsin requires a JAVA (1.5+) runtime evironment.</readme> + </package> +</tool_dependency>