Mercurial > repos > bgruening > chemfp

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

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"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
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#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