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traingnn / predictgnn fix boolean and list inputs #47

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traingnn / predictgnn fix boolean and list inputs #47

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7124912
param test
tStehling Feb 20, 2025
ba9e714
fix boolean and list inputs
bernt-matthias Feb 20, 2025
d760155
fix for false as well
bernt-matthias Feb 28, 2025
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6 changes: 4 additions & 2 deletions dfpl/utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -95,12 +95,14 @@ def createArgsFromJson(jsonFile: str):
value = cli_value # Override JSON value with command-line value

# Append the argument and its value to the list
if key == "extra_metrics" and isinstance(value, list):
if isinstance(value, list):
arguments.append(cli_arg_key)
arguments.extend(value)
elif isinstance(value, bool):
if value:
arguments.append(cli_arg_key)
else:
arguments.extend([cli_arg_key, str(value)])

return arguments


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3 changes: 3 additions & 0 deletions example/predictgnn.json
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Original file line number Diff line number Diff line change
@@ -1,4 +1,7 @@
{

"no_cache_mol": true,
"empty_cache": false,
"py/object": "dfpl.options.GnnOptions",
"test_path": "tests/data/smiles.csv",
"preds_path": "preds_dmpnn/DMPNN_preds.csv",
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