Mercurial > repos > bgruening > enumerate_charges

diff test-data/rdkit_descriptors_subset.tab @ 4:bbbf5fb356dd draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
author bgruening
date Wed, 17 Feb 2021 12:59:24 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/rdkit_descriptors_subset.tab	Wed Feb 17 12:59:24 2021 +0000
@@ -0,0 +1,2 @@
+MoleculeID	FormalCharge	MolWt	qed
+3037	0	269.127	0.864713