Mercurial > repos > bgruening > chemfp

diff test-data/CID_2244_torsions.fps @ 12:3b14765c22ee draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit 7fb96a3844b4771084f18de2346ed6d5e241d839"
author bgruening
date Sat, 25 Sep 2021 19:07:44 +0000
parents 92c7cdc243e8
children
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--- a/test-data/CID_2244_torsions.fps	Wed Jun 24 13:12:05 2020 -0400
+++ b/test-data/CID_2244_torsions.fps	Sat Sep 25 19:07:44 2021 +0000
@@ -1,7 +1,7 @@
 #FPS1
 #num_bits=2048
 #type=RDKit-Torsion/2 fpSize=2048 targetSize=4
-#software=RDKit/2018.09.3 chemfp/1.6
-#source=test-data/CID_2244.smi
-#date=2019-04-25T15:11:02
+#software=RDKit/2018.09.3 chemfp/1.6.1
+#source=/tmp/tmp6hdbhy1a/files/2/b/a/dataset_2baed193-8060-4271-9a6f-4f865eea0daa.dat
+#date=2021-09-22T11:54:15
 00100010000003000000000000000000000000000000000000000000000000000000000000000000000000000000000300000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000010000001000000000000110000000000000000000000000000000000001001000000000000000000001000000000000000000000	2244