Mercurial > repos > bgruening > chemfp

diff test-data/CID_2244_torsions.fps @ 7:0d88631bb7de 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 13:32:50 -0400
parents
children 92c7cdc243e8
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CID_2244_torsions.fps	Tue May 07 13:32:50 2019 -0400
@@ -0,0 +1,7 @@
+#FPS1
+#num_bits=2048
+#type=RDKit-Torsion/2 fpSize=2048 targetSize=4
+#software=RDKit/2018.09.3 chemfp/1.5
+#source=test-data/CID_2244.smi
+#date=2019-04-25T15:11:02
+00100010000003000000000000000000000000000000000000000000000000000000000000000000000000000000000300000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000010000001000000000000110000000000000000000000000000000000001001000000000000000000001000000000000000000000	2244