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2,276 changes: 1,125 additions & 1,151 deletions
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docs/sphinx-builddir/doctrees/nbsphinx/notebooks/QSARtuna_Tutorial.ipynb
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docs/sphinx-builddir/html/notebooks/QSARtuna_Tutorial.html
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docs/sphinx-builddir/html/notebooks/QSARtuna_Tutorial.ipynb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,43 @@ | ||
| { | ||
| "task": "building", | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,29 @@ | ||
| { | ||
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29 changes: 29 additions & 0 deletions
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examples/optimization/ChemProp_drd2_50_retrain_cls_error.json
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,29 @@ | ||
| { | ||
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36 changes: 36 additions & 0 deletions
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examples/optimization/ChemProp_drd2_50_retrain_missingfile.json
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,36 @@ | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,89 @@ | ||
| { | ||
| "task": "optimization", | ||
| "data": { | ||
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| "aux_column": "Peptide", | ||
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|
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,102 @@ | ||
| { | ||
| "task": "optimization", | ||
| "data": { | ||
| "input_column": "Structure", | ||
| "response_column": "Permeability", | ||
| "training_dataset_file": "train/data/peptide/permeability/train.csv" | ||
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|
|
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