Mercurial > repos > bgruening > chemfp

comparison 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
comparison
equal deleted inserted replaced
11:92c7cdc243e8 12:3b14765c22ee
1 #FPS1 1 #FPS1
2 #num_bits=2048 2 #num_bits=2048
3 #type=RDKit-Torsion/2 fpSize=2048 targetSize=4 3 #type=RDKit-Torsion/2 fpSize=2048 targetSize=4
4 #software=RDKit/2018.09.3 chemfp/1.6 4 #software=RDKit/2018.09.3 chemfp/1.6.1
5 #source=test-data/CID_2244.smi 5 #source=/tmp/tmp6hdbhy1a/files/2/b/a/dataset_2baed193-8060-4271-9a6f-4f865eea0daa.dat
6 #date=2019-04-25T15:11:02 6 #date=2021-09-22T11:54:15
7 00100010000003000000000000000000000000000000000000000000000000000000000000000000000000000000000300000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000010000001000000000000110000000000000000000000000000000000001001000000000000000000001000000000000000000000 2244 7 00100010000003000000000000000000000000000000000000000000000000000000000000000000000000000000000300000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000010000001000000000000110000000000000000000000000000000000001001000000000000000000001000000000000000000000 2244