Mercurial > repos > bgruening > natural_product_likeness
changeset 9:92fd361bb36b
upgrade to version 2.0
| author | Bjoern Gruening <bjoern.gruening@gmail.com> |
|---|---|
| date | Sat, 22 Jun 2013 13:49:06 +0200 |
| parents | 5796e03c3cf9 |
| children | c028c0d29197 |
| files | natural_product_likeness_calculator.xml tool_dependencies.xml |
| diffstat | 2 files changed, 6 insertions(+), 6 deletions(-) [+] |
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--- a/natural_product_likeness_calculator.xml Mon May 27 17:00:27 2013 +0200 +++ b/natural_product_likeness_calculator.xml Sat Jun 22 13:49:06 2013 +0200 @@ -2,10 +2,10 @@ <description>likeness calculator</description> <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="100" shared_inputs="" merge_outputs="outfile,outfragments"></parallelism> <requirements> - <requirement type="package" version="1.4.1">np-likeness-scorer</requirement> + <requirement type="package" version="2.0">np-likeness-scorer</requirement> </requirements> <command> - java -jar \$JAVA_JAR_PATH/NPLikenessCalculator-1.4.1.jar + java -jar \$JAVA_JAR_PATH/NPLikenessCalculator-2.0.jar -in "${infile}" -out "${outfile}" #if $reconstruct_fragments: @@ -18,7 +18,7 @@ <exit_code range=":-1" /> </stdio> <inputs> - <param format="sdf" name="infile" type="data" label="Molecule file" help="Dataset missing? See TIP below"/> + <param format="smi,sdf" name="infile" type="data" label="Molecule file" help="Dataset missing? See TIP below"/> <param name='reconstruct_fragments' type='boolean' label='Fragments-scores are written out in SMILES format' truevalue='' falsevalue='' /> </inputs> <outputs> @@ -42,7 +42,7 @@ **What it is** The `Natural-Product-Likeness Scorer`_ is an open-source, open-data re-implementation of -Peter Ertl’s previous work [2] and calculates a natural product-likeness score. +Peter Ertls previous work [2] and calculates a natural product-likeness score. .. _Natural-Product-Likeness Scorer: http://sourceforge.net/projects/np-likeness/
--- a/tool_dependencies.xml Mon May 27 17:00:27 2013 +0200 +++ b/tool_dependencies.xml Sat Jun 22 13:49:06 2013 +0200 @@ -1,8 +1,8 @@ <tool_dependency> - <package name="np-likeness-scorer" version="1.4.1"> + <package name="np-likeness-scorer" version="2.0"> <install version="1.0"> <actions> - <action type="download_by_url">http://downloads.sourceforge.net/project/np-likeness/Natural%20Product%20Likeness%20calculator%201.4.1.zip</action> + <action type="download_by_url">http://downloads.sourceforge.net/project/np-likeness/Natural_Product_Likeness_calculator_2.0.zip</action> <action type="move_file"> <source>Natural Product Likeness calculator 1.4.1/NPLikenessCalculator-1.4.1.jar</source> <destination>$INSTALL_DIR/jars</destination>