Mercurial > repos > bgruening > chemfp
comparison test-data/CID_2244_torsions.fps @ 12:3b14765c22ee draft default tip
"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 |