| Previous changeset 6:3bf4dcc945f9 (2018-09-03) Next changeset 8:a84187d7bda6 (2019-05-10) |
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Commit message:
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e |
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modified:
change_title_to_metadata_value.xml macros.xml |
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added:
test-data/2_mol.dat test-data/CO.smarts |
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| diff -r 3bf4dcc945f9 -r 9c15e92bed39 change_title_to_metadata_value.xml --- a/change_title_to_metadata_value.xml Mon Sep 03 16:40:25 2018 -0400 +++ b/change_title_to_metadata_value.xml Tue May 07 13:34:42 2019 -0400 |
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| @@ -1,5 +1,5 @@ -<tool id="openbabel_change_title" name="Change Title" version="@VERSION@.0"> - <description>to meta-data value.</description> +<tool id="openbabel_change_title" name="Change title" version="@VERSION@.0"> + <description>to metadata value.</description> <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism--> <macros> <import>macros.xml</import> @@ -14,8 +14,8 @@ ]]> </command> <inputs> - <param name="infile" type="data" format="sdf,mol2" label="Compound File" help="Specify a compound file in SD- or MOL2-format."/> - <param name="key" type="text" format="text" label="Compound Identifier encoded in the SDF file." help="Specify the key name of the SDF metadata, that contains the molecule identifier."/> + <param name="infile" type="data" format="sdf,mol2" label="Compound file" help="Specify a compound file in SDF or MOL2 format."/> + <param name="key" type="text" format="text" label="Compound identifier encoded in the SD-file." help="Specify the key name of the SDF metadata which contains the molecule identifier (e.g. 'PUBCHEM_SHAPE_VOLUME')"/> </inputs> <outputs> <expand macro="output_like_input"/> @@ -34,7 +34,7 @@ **What this tool does** -Changes the title of a molecule file to a metadata value of a given ID in the same molecule file. +Reassigns the title of a molecule file (SDF or MOL2) to a metadata value of a given ID in the same molecule file. For example, if the metadata identifier chosen is PUBCHEM_SHAPE_VOLUME, then the title of the file (in the first line) will be replaced by the variable listed under PUBCHEM_SHAPE_VOLUME. ----- @@ -52,7 +52,7 @@ **Output** -Same as input with changed title tag. +Same as input, with changed title tag. ]]> |
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| diff -r 3bf4dcc945f9 -r 9c15e92bed39 macros.xml --- a/macros.xml Mon Sep 03 16:40:25 2018 -0400 +++ b/macros.xml Tue May 07 13:34:42 2019 -0400 |
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| @@ -1,9 +1,10 @@ <macros> - <token name="@VERSION@">2.4.1</token> + <token name="@VERSION@">2.4.2</token> <xml name="requirements"> <requirements> <requirement type="package" version="2.4.1">openbabel</requirement> + <requirement type="package" version="3">python</requirement> <yield /> </requirements> </xml> @@ -37,6 +38,3 @@ </citations> </xml> </macros> - - - |
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| diff -r 3bf4dcc945f9 -r 9c15e92bed39 test-data/2_mol.dat --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/2_mol.dat Tue May 07 13:34:42 2019 -0400 |
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| @@ -0,0 +1,2 @@ +CC(=O)OC1=CC=CC=C1C(=O)[O-] +CC(=O)OC1=CC=CC=C1C(=O)[O-] |
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| diff -r 3bf4dcc945f9 -r 9c15e92bed39 test-data/CO.smarts --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CO.smarts Tue May 07 13:34:42 2019 -0400 |
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| @@ -0,0 +1,1 @@ +CO |