MolAS-Active-Learning / data /provenance /original_input_audit.json
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{
"status": "pass",
"complexes": 3179,
"algorithms": [
"surfdock",
"unimol",
"diffdock",
"diffdock_l",
"gnina",
"autodock",
"smina"
],
"score_shape": [
3179,
7
],
"runtime_shape": [
3179,
7
],
"combined_feature_shape": [
3179,
260
],
"fold_counts": {
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"1": 636,
"2": 636,
"3": 636,
"4": 635
},
"training_counts": {
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"1": 2543,
"2": 2543,
"3": 2543,
"4": 2544
},
"finite": {
"scores": true,
"runtimes": true,
"features": true
},
"positive_runtime": true,
"sha256": {
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}
}