Mercurial > repos > bgruening > openbabel_remove_protonation_state

diff test-data/multiple.inchi @ 14:e376ba0fcde0 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 327c29cc43f56d7067ab9fa51323ea31951db98b"
author bgruening
date Tue, 10 Nov 2020 20:34:01 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/multiple.inchi	Tue Nov 10 20:34:01 2020 +0000
@@ -0,0 +1,3 @@
+InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2
+InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
+InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)