Mercurial > repos > bgruening > openbabel_subsearch

comparison subsearch.xml @ 15:9adf3fae2771 draft default tip

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
author bgruening
date Thu, 15 Aug 2024 11:04:41 +0000
parents 171c94786a56
children
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14:c19608db6b15 15:9adf3fae2771
1 <tool id="openbabel_subsearch" name="Substructure Search" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> 1 <tool id="openbabel_subsearch" name="Substructure Search" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
2 <description>of fingerprint data sets</description> 2 <description>of fingerprint data sets</description>
3 <macros> 3 <macros>
4 <import>macros.xml</import> 4 <import>macros.xml</import>
5 <token name="@GALAXY_VERSION@">0</token> 5 <token name="@GALAXY_VERSION@">1</token>
6 </macros> 6 </macros>
7 <expand macro="requirements"/> 7 <expand macro="requirements"/>
8 <command detect_errors="aggressive"> 8 <command detect_errors="aggressive">
9 <![CDATA[ 9 <![CDATA[
10 10
59 59
60 **What this tool does** 60 **What this tool does**
61 61
62 Substructure search in based on Open Babel FastSearch_ Index. It uses molecular fingerprints to prepare and search an index of a multi-molecule datafile. 62 Substructure search in based on Open Babel FastSearch_ Index. It uses molecular fingerprints to prepare and search an index of a multi-molecule datafile.
63 63
64 .. _FastSearch: http://openbabel.org/wiki/FastSearch 64 .. _FastSearch: https://open-babel.readthedocs.io/en/latest/Command-line_tools/babel.html#substructure-and-similarity-searching
65 65
66 ----- 66 -----
67 67
68 .. class:: infomark 68 .. class:: infomark
69 69