Mercurial > repos > bgruening > openbabel_remove_protonation_state

diff test-data/CID_2244_FP3.fps @ 0:0eabdfaef1d1 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
author bgruening
date Sat, 20 May 2017 08:40:31 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CID_2244_FP3.fps	Sat May 20 08:40:31 2017 -0400
@@ -0,0 +1,7 @@
+#FPS1
+#num_bits=55
+#type=OpenBabel-FP3/1
+#software=OpenBabel/2.3.1
+#source=CID_2244.sdf
+#date=2012-05-15T16:59:15
+0400000c50b007	2244