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mic-predict

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Eachan Johnson commited on Apr 2

Commit

5e545d6

1 Parent(s): ef937ae

Update examples

Files changed (5) hide show

app.py CHANGED Viewed

@@ -677,6 +677,7 @@ if __name__ == "__main__":
                 example_labels=[
                     eg["label"] for eg in EXAMPLES["line input examples"]
                 ],
                 inputs=[
                     line_inputs["strings"],
                     line_inputs["format"],

                 example_labels=[
                     eg["label"] for eg in EXAMPLES["line input examples"]
                 ],
+                examples_per_page=100,
                 inputs=[
                     line_inputs["strings"],
                     line_inputs["format"],

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 +5,7 @@ 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 +28,4 @@ set -x
 pandas '[['"$FIELDS"']].sample('"$NLINES"')' \
 < "$INPUT" \
-| schemist convert -c SMILES -2 id smiles inchikey pubchem_id mwt clogp tpsa -f CSV \
-| pandas '.sort_values(["id"])' \
 > "$OUTPUT"

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