Mercurial > repos > recetox > retip_train

annotate test-data/pubchem-bad.tsv @ 7:fc3e026406c5 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 66741485c24076df17e4a87bdaa53ec04d1c8792"
author recetox
date Tue, 09 Mar 2021 18:31:08 +0000
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fc3e026406c5 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 66741485c24076df17e4a87bdaa53ec04d1c8792"
recetox
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1 X1 recetox_cid molecular_formula qsar_smiles
fc3e026406c5 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 66741485c24076df17e4a87bdaa53ec04d1c8792"
recetox
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2 42 13502 InChI=1S/C6H16NO/c1-7(2,3)5-4-6-8/h8H,4-6H2,1-3H3/q+1 OCCC[N](C)(C)C