| Previous changeset 6:d751e92477ea (2018-09-03) Next changeset 8:e289f65f6b91 (2019-05-10) |
|
Commit message:
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e |
|
modified:
macros.xml ob_remDuplicates.xml |
|
added:
test-data/2_mol.dat test-data/CO.smarts |
| b |
| diff -r d751e92477ea -r 65254472e5b4 macros.xml --- a/macros.xml Mon Sep 03 16:43:39 2018 -0400 +++ b/macros.xml Tue May 07 13:36:16 2019 -0400 |
| b |
| @@ -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> - - - |
| b |
| diff -r d751e92477ea -r 65254472e5b4 ob_remDuplicates.xml --- a/ob_remDuplicates.xml Mon Sep 03 16:43:39 2018 -0400 +++ b/ob_remDuplicates.xml Tue May 07 13:36:16 2019 -0400 |
| b |
| @@ -1,5 +1,5 @@ <tool id="openbabel_remDuplicates" name="Remove duplicated molecules" version="@VERSION@.0"> - <description></description> + <description>from a library of compounds</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> @@ -60,7 +60,7 @@ | - `InChI`_ | - `SMILES Format`_ -.. _InChI: http://www.iupac.org/home/publications/e-resources/inchi.html +.. _InChI: https://en.wikipedia.org/wiki/International_Chemical_Identifier .. _SMILES Format: http://en.wikipedia.org/wiki/Simplified_molecular_input_line_entry_specification ----- |
| b |
| diff -r d751e92477ea -r 65254472e5b4 test-data/2_mol.dat --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/2_mol.dat Tue May 07 13:36:16 2019 -0400 |
| [ |
| @@ -0,0 +1,2 @@ +CC(=O)OC1=CC=CC=C1C(=O)[O-] +CC(=O)OC1=CC=CC=C1C(=O)[O-] |
| b |
| diff -r d751e92477ea -r 65254472e5b4 test-data/CO.smarts --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CO.smarts Tue May 07 13:36:16 2019 -0400 |
| b |
| @@ -0,0 +1,1 @@ +CO |