Mercurial > repos > bgruening > ctb_remove_protonation_state

diff test-data/CID_2244_maccs.fps @ 0:bdfd80d7586d draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 4a60df09ddf9dfcedad80f7b72a927198da2f755
author bgruening
date Tue, 31 May 2016 11:45:34 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CID_2244_maccs.fps	Tue May 31 11:45:34 2016 -0400
@@ -0,0 +1,7 @@
+#FPS1
+#num_bits=166
+#type=OpenBabel-MACCS/2
+#software=OpenBabel/2.3.1
+#source=CID_2244.sdf
+#date=2012-05-15T17:00:39
+0000000000000000000000010000016480cca2d21e	2244