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Eachan Johnson commited on
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37e0719
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1 Parent(s): 36929a8

Update examples

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Files changed (4) hide show
  1. example-data/liu23-abau-1000.csv +0 -0
  2. example-data/stokes20-eco-1000.csv +0 -0
  3. example-data/wong24-sau-tox-1000.csv +0 -0
  4. scripts/prep-examples.sh +1 -1
example-data/liu23-abau-1000.csv CHANGED
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example-data/stokes20-eco-1000.csv CHANGED
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example-data/wong24-sau-tox-1000.csv CHANGED
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scripts/prep-examples.sh CHANGED
@@ -28,6 +28,6 @@ set -x
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  pandas '[['"$FIELDS"']].sample('"$NLINES"')' \
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  < "$INPUT" \
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- | schemist convert -c SMILES -2 id pubchem_id pubchem_name -f CSV \
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  | pandas '.sort_values(["id"])' \
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  > "$OUTPUT"
 
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  pandas '[['"$FIELDS"']].sample('"$NLINES"')' \
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  < "$INPUT" \
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+ | schemist convert -c SMILES -2 id pubchem_id -f CSV \
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  | pandas '.sort_values(["id"])' \
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  > "$OUTPUT"