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  1. NP_Fingerprints NP_Fingerprints Public

    Scripts to calculate fingerprints and simiilarity matrices for natural product databases.

    Python 22 3

  2. GBM_Benchmarking GBM_Benchmarking Public

    Scripts to reproduce the results of the paper "Practical guidelines for the use of Gradient Boosting for molecular property prediction".

    Python 6 3

  3. AIC_Finder AIC_Finder Public

    Code and scripts to employ Minimum Variance Sampling Analysis (MVS-A) to find Assay Interfering Compounds (AIC) in High Throughput Screening data

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  4. gradient_boosting_CLF gradient_boosting_CLF Public

    Repository for reproducing the results presented in the paper "Tuning gradient boosting for imbalanced bioassay modelling".

    Python 5 2

  5. custom_gbm custom_gbm Public

    JAX-based implementation of custom loss functions for LightGBM

    Jupyter Notebook 3 1

  6. adduct_finder adduct_finder Public

    Small script to detect potential metabolite adducts from metabolomics workflows

    Python 1