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Added extra inchikey smiles examples #51

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Added extra inchikey smiles examples

Added extra inchikey smiles examples #51

Triggered via push December 10, 2025 12:04
@niekdejongeniekdejonge
pushed 2c2e35f
add_benchmarking_method
Status Failure
Total duration 6m 38s
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CI_first_code_checks.yml

on: push
first code check / python-3.13 / ubuntu-latest
6m 32s
first code check / python-3.13 / ubuntu-latest
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10 errors
Ruff (I001): ms2query/benchmarking/reference_methods/predict_using_closest_tanimoto.py#L1
ms2query/benchmarking/reference_methods/predict_using_closest_tanimoto.py:1:1: I001 Import block is un-sorted or un-formatted
Ruff (I001): ms2query/benchmarking/reference_methods/predict_highest_ms2deepscore.py#L1
ms2query/benchmarking/reference_methods/predict_highest_ms2deepscore.py:1:1: I001 Import block is un-sorted or un-formatted
Ruff (I001): ms2query/benchmarking/reference_methods/predict_highest_cosine.py#L1
ms2query/benchmarking/reference_methods/predict_highest_cosine.py:1:1: I001 Import block is un-sorted or un-formatted
Ruff (I001): ms2query/benchmarking/reference_methods/predict_best_possible_match.py#L1
ms2query/benchmarking/reference_methods/predict_best_possible_match.py:1:1: I001 Import block is un-sorted or un-formatted
Ruff (E501): ms2query/benchmarking/reference_methods/PredictMS2DeepScoreSimilarity.py#L26
ms2query/benchmarking/reference_methods/PredictMS2DeepScoreSimilarity.py:26:121: E501 Line too long (143 > 120)
Ruff (I001): ms2query/benchmarking/reference_methods/PredictMS2DeepScoreSimilarity.py#L1
ms2query/benchmarking/reference_methods/PredictMS2DeepScoreSimilarity.py:1:1: I001 Import block is un-sorted or un-formatted
Ruff (E501): ms2query/benchmarking/SpectrumDataSet.py#L117
ms2query/benchmarking/SpectrumDataSet.py:117:121: E501 Line too long (169 > 120)
Ruff (I001): ms2query/benchmarking/SpectrumDataSet.py#L1
ms2query/benchmarking/SpectrumDataSet.py:1:1: I001 Import block is un-sorted or un-formatted
Ruff (E501): ms2query/benchmarking/EvaluateMethods.py#L67
ms2query/benchmarking/EvaluateMethods.py:67:121: E501 Line too long (130 > 120)
Ruff (I001): ms2query/benchmarking/EvaluateMethods.py#L1
ms2query/benchmarking/EvaluateMethods.py:1:1: I001 Import block is un-sorted or un-formatted