Mercurial > repos > bgruening > simsearch
changeset 2:497254c6c09e draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/simsearch commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author | bgruening |
---|---|
date | Tue, 07 May 2019 13:42:19 -0400 |
parents | 0892f7ced10c |
children | 9f1a8df0b437 |
files | simsearch.xml test-data/simsearch_on_tragets_and_q.tabular |
diffstat | 2 files changed, 9 insertions(+), 9 deletions(-) [+] |
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--- a/simsearch.xml Sat May 20 13:06:07 2017 -0400 +++ b/simsearch.xml Tue May 07 13:42:19 2019 -0400 @@ -1,7 +1,7 @@ -<tool id="ctb_simsearch" name="Similarity Search" version="0.2"> +<tool id="ctb_simsearch" name="Similarity search" version="0.3"> <description>of fingerprint data sets</description> <requirements> - <requirement type="package" version="1.1p1">chemfp</requirement> + <requirement type="package" version="1.5">chemfp</requirement> </requirements> <command> <![CDATA[ @@ -60,7 +60,7 @@ </param> <when value="chemfp"> <conditional name="query_opts"> - <param name="query_opts_selector" type="select" label="Query Mode"> + <param name="query_opts_selector" type="select" label="Query mode"> <option value="normal">Query molecules are stores in a separate file</option> <option value="nxn">Target molecules are also queries (NxN)</option> </param> @@ -72,16 +72,16 @@ <param name='targets' type='data' format="fps" label='Target moleculs'/> </when> </conditional> - <param name='knn' type='integer' value='0' label='select the k nearest neighbors' help='0 means all neighbors'> + <param name='knn' type='integer' value='0' label='Select the k nearest neighbors' help='0 means all neighbors'> <validator type="in_range" min="0" /> </param> - <param name='threshold' type='float' value='0.7' label='threshold' /> - <param name="counts" type="boolean" truevalue="-c" falsevalue="" checked="false" label="report counts (-c)" help="Is ignored if k nearest neighbor search is enabled" /> + <param name='threshold' type='float' value='0.7' label='Minimum similarity score threshold' /> + <param name="counts" type="boolean" truevalue="-c" falsevalue="" checked="false" label="Report counts (-c)" help="Is ignored if k nearest neighbor search is enabled" /> </when> <when value="obabel"> - <param name="query" type='data' format="smi,mol,sdf,inchi" label="query"/> + <param name="query" type='data' format="smi,mol,sdf,inchi" label="Query"/> <param name="fastsearch" type='data' format="obfs" label="OpenBabel Fastsearch Index"/> - <param name="threshold" type='float' label="threshold" value='0.7'/> + <param name="threshold" type='float' label="Minimum similarity score threshold" value='0.7'/> </when> </conditional>
--- a/test-data/simsearch_on_tragets_and_q.tabular Sat May 20 13:06:07 2017 -0400 +++ b/test-data/simsearch_on_tragets_and_q.tabular Tue May 07 13:42:19 2019 -0400 @@ -1,7 +1,7 @@ #Simsearch/1 #num_bits=881 #type=Tanimoto k=all threshold=0.7 -#software=chemfp/1.1p1 +#software=chemfp/1.5 #queries=./query.fps #targets=./targets.fps #query_sources=CID_28434379.sdf