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mic-predict

Runtime error

Eachan Johnson commited on Apr 3, 2025

Commit

141feee

1 Parent(s): 37e0719

Update examples

Files changed (4) hide show

example-data/liu23-abau-1000.csv CHANGED Viewed

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example-data/stokes20-eco-1000.csv CHANGED Viewed

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example-data/wong24-sau-tox-1000.csv CHANGED Viewed

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scripts/prep-examples.sh CHANGED Viewed

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

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