Mercurial > repos > bgruening > enumerate_charges

diff test-data/mols.smi @ 0:759010d2e9cd draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 20df7e562341cd30e89a14d6bde9054956fadc06"
author bgruening
date Tue, 10 Mar 2020 16:55:50 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/mols.smi	Tue Mar 10 16:55:50 2020 +0000
@@ -0,0 +1,3 @@
+NCCCCC(N)C(=O)O	lysine
+O=C(O)C(N)C	alanine
+N[C@@H](CC1=CC=CC=C1)C(O)=O	phenylanaline