Mercurial > repos > bgruening > chemfp
annotate test-data/CID_2244_torsions.fps @ 11:92c7cdc243e8 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit 70d32dc05d264ffbe03b0c62e54acd5e904c9b7e-dirty"
author | bgruening |
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date | Wed, 24 Jun 2020 13:12:05 -0400 |
parents | 0d88631bb7de |
children | 3b14765c22ee |
rev | line source |
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7
0d88631bb7de
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff
changeset
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1 #FPS1 |
0d88631bb7de
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff
changeset
|
2 #num_bits=2048 |
0d88631bb7de
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff
changeset
|
3 #type=RDKit-Torsion/2 fpSize=2048 targetSize=4 |
11
92c7cdc243e8
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit 70d32dc05d264ffbe03b0c62e54acd5e904c9b7e-dirty"
bgruening
parents:
7
diff
changeset
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4 #software=RDKit/2018.09.3 chemfp/1.6 |
7
0d88631bb7de
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff
changeset
|
5 #source=test-data/CID_2244.smi |
0d88631bb7de
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff
changeset
|
6 #date=2019-04-25T15:11:02 |
0d88631bb7de
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff
changeset
|
7 00100010000003000000000000000000000000000000000000000000000000000000000000000000000000000000000300000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000010000001000000000000110000000000000000000000000000000000001001000000000000000000001000000000000000000000 2244 |