Mercurial > repos > bgruening > simsearch

annotate test-data/simsearch_on_tragets_and_q.tabular @ 3:9f1a8df0b437 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/simsearch commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:47:23 -0400
parents 497254c6c09e
children 425469deb136
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52e5c0f2907f Uploaded
bgruening
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1 #Simsearch/1
52e5c0f2907f Uploaded
bgruening
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2 #num_bits=881
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0892f7ced10c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/simsearch commit d786052cd04f8b25eb4aff80b1b9724f62031b61
bgruening
parents: 0
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3 #type=Tanimoto k=all threshold=0.7
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9f1a8df0b437 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/simsearch commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 2
diff changeset
4 #software=chemfp/1.6
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0892f7ced10c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/simsearch commit d786052cd04f8b25eb4aff80b1b9724f62031b61
bgruening
parents: 0
diff changeset
5 #queries=./query.fps
0892f7ced10c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/simsearch commit d786052cd04f8b25eb4aff80b1b9724f62031b61
bgruening
parents: 0
diff changeset
6 #targets=./targets.fps
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9f1a8df0b437 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/simsearch commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 2
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7 #query_source=CID_28434379.sdf
9f1a8df0b437 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/simsearch commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 2
diff changeset
8 #target_source=Desktop/3579363516810334491.sdf
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0892f7ced10c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/simsearch commit d786052cd04f8b25eb4aff80b1b9724f62031b61
bgruening
parents: 0
diff changeset
9 13 28434379 6499094 0.9615 6485578 0.9679 55079807 0.9313 3153534 0.9557 55102353 0.9682 55091466 0.9682 55091416 0.9682 6485577 0.9497 55169009 0.9560 55091752 0.9684 55091467 0.9623 55168823 0.9563 55091849 0.9563