Mercurial > repos > bgruening > simsearch
changeset 18:f90b44d95052 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/simsearch commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 12:10:56 +0000 |
| parents | e1e2746c8688 |
| children | 520e02f04477 |
| files | simsearch.xml test-data/simsearch_on_tragets_and_q.tabular |
| diffstat | 2 files changed, 10 insertions(+), 6 deletions(-) [+] |
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--- a/simsearch.xml Tue May 07 13:30:57 2019 -0400 +++ b/simsearch.xml Tue Jul 28 12:10:56 2020 +0000 @@ -1,7 +1,11 @@ -<tool id="ctb_simsearch" name="Similarity search" version="0.3"> - <description>of fingerprint data sets</description> +<tool id="ctb_simsearch" name="Similarity search" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> + <description>of fingerprint data sets with chemfp</description> + <macros> + <token name="@TOOL_VERSION@">1.6</token> + <token name="@GALAXY_VERSION@">0</token> + </macros> <requirements> - <requirement type="package" version="1.5">chemfp</requirement> + <requirement type="package" version="1.6">chemfp</requirement> </requirements> <command> <![CDATA[
--- a/test-data/simsearch_on_tragets_and_q.tabular Tue May 07 13:30:57 2019 -0400 +++ b/test-data/simsearch_on_tragets_and_q.tabular Tue Jul 28 12:10:56 2020 +0000 @@ -1,9 +1,9 @@ #Simsearch/1 #num_bits=881 #type=Tanimoto k=all threshold=0.7 -#software=chemfp/1.5 +#software=chemfp/1.6 #queries=./query.fps #targets=./targets.fps -#query_sources=CID_28434379.sdf -#target_sources=Desktop/3579363516810334491.sdf +#query_source=CID_28434379.sdf +#target_source=Desktop/3579363516810334491.sdf 13 28434379 6499094 0.9615 6485578 0.9679 55079807 0.9313 3153534 0.9557 55102353 0.9682 55091466 0.9682 55091416 0.9682 6485577 0.9497 55169009 0.9560 55091752 0.9684 55091467 0.9623 55168823 0.9563 55091849 0.9563