# HG changeset patch # User bgruening # Date 1557250698 14400 # Node ID c8d8caa9a54d01ca3a4b84dd027f964c2a6bf900 # Parent 11952f619e903f9dcf49b0f100500e8e82fe06ea planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e diff -r 11952f619e90 -r c8d8caa9a54d macros.xml --- a/macros.xml Mon Sep 03 16:39:47 2018 -0400 +++ b/macros.xml Tue May 07 13:38:18 2019 -0400 @@ -1,9 +1,10 @@ - 2.4.1 + 2.4.2 openbabel + python @@ -37,6 +38,3 @@ - - - diff -r 11952f619e90 -r c8d8caa9a54d ob_remSmall.xml --- a/ob_remSmall.xml Mon Sep 03 16:39:47 2018 -0400 +++ b/ob_remSmall.xml Tue May 07 13:38:18 2019 -0400 @@ -1,5 +1,5 @@ - + from a library of compounds macros.xml @@ -46,7 +46,7 @@ **Hint** -Some libraries may contain molecules without a 1D/3D descriptor. These molecules may provoke crashes of any other tool. It is strongly adviced to run this tool before proceeding to any further steps. +Some libraries may contain molecules without a 1D/3D descriptor, which may provoke crashes of any other tool. It is strongly advised to run this tool before proceeding to any further steps. ----- diff -r 11952f619e90 -r c8d8caa9a54d test-data/2_mol.dat --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/2_mol.dat Tue May 07 13:38:18 2019 -0400 @@ -0,0 +1,2 @@ +CC(=O)OC1=CC=CC=C1C(=O)[O-] +CC(=O)OC1=CC=CC=C1C(=O)[O-] diff -r 11952f619e90 -r c8d8caa9a54d test-data/CO.smarts --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CO.smarts Tue May 07 13:38:18 2019 -0400 @@ -0,0 +1,1 @@ +CO