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Eachan Johnson commited on
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141feee
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1 Parent(s): 37e0719

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 +4 -2
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
@@ -5,7 +5,9 @@ OUTPUT="$2"
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  FIELDS="$3"
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  NLINES="${4:-1000}"
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- python -m venv .schemist && .schemist/bin/pip install "pandas" "schemist>=0.0.4" && .schemist/bin/activate
 
 
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  # Some functions for convenience
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  logger () (
@@ -28,6 +30,6 @@ set -x
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  pandas '[['"$FIELDS"']].sample('"$NLINES"')' \
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  < "$INPUT" \
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- | schemist convert -c SMILES -2 id pubchem_id -f CSV \
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  | pandas '.sort_values(["id"])' \
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  > "$OUTPUT"
 
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  FIELDS="$3"
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  NLINES="${4:-1000}"
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+ python -m venv .schemist \
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+ && .schemist/bin/pip install "pandas" "schemist>=0.0.4" \
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+ && source .schemist/bin/activate
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  # Some functions for convenience
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  logger () (
 
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  pandas '[['"$FIELDS"']].sample('"$NLINES"')' \
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  < "$INPUT" \
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+ | schemist convert -c SMILES -2 id -f CSV \
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  | pandas '.sort_values(["id"])' \
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  > "$OUTPUT"