Mercurial > repos > bgruening > chemfp

diff test-data/CID_2244_MACCS.fps @ 38:02e03ac072cf draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author bgruening
date Tue, 07 May 2019 13:19:01 -0400
parents 73b8c87779ae
children 0a1c281e9224
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--- a/test-data/CID_2244_MACCS.fps	Fri Mar 23 03:26:12 2018 -0400
+++ b/test-data/CID_2244_MACCS.fps	Tue May 07 13:19:01 2019 -0400
@@ -1,7 +1,7 @@
 #FPS1
-#num_bits=1021
-#type=OpenBabel-FP2/1
-#software=OpenBabel/2.4.1
-#source=/tmp/tmptaAke4/files/000/dataset_15.dat
-#date=2017-05-19T13:55:30
-00000010004000c00000020000030000010000000008000000000080000000000400400000000010200a020800000000000042000000000000800002000002000c200800010001010000000002808002208000400000000040080000000100000008000000000002004002000010000000020100080100200808000000000004	2244
+#num_bits=166
+#type=OpenBabel-MACCS/2
+#software=OpenBabel/2.4.1 chemfp/1.5
+#source=CID_2244.sdf
+#date=2019-05-03T12:39:49
+0000000000000000000000010000016480cca2d21e	2244