Mercurial > repos > bgruening > chemfp

annotate test-data/CID_2244_torsions.fps @ 10:73de2fe4bf92 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit deb7ad38cefd13df312431b1138054a68381efdf"
author bgruening
date Fri, 18 Oct 2019 04:57:52 -0400
parents 0d88631bb7de
children 92c7cdc243e8
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
7
0d88631bb7de planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff changeset
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
0d88631bb7de planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff changeset
4 #software=RDKit/2018.09.3 chemfp/1.5
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