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tdudgeontdudgeon
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Merge branch 'tether_score'
2 parents 8c47dc2 + 488e427 commit c9366a6

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9 files changed

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lines changed

9 files changed

+1637
-80
lines changed

‎.dockerignore‎

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openshift
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work
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.nextflow
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trace.txt*
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report.html*
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wip

‎data/mpro/Mpro-x0678_0_016.mol‎

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Mpro-x2193_0
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RDKit 2D
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12 13 0 0 0 0 0 0 0 0999 V2000
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5.0456 -2.1321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.0456 0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0456 -3.7821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.7600 -0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3311 -3.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3311 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 11 1 0
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M END

‎data/mpro/Mpro-x0678_0_016.smi‎

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