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1. chempred chempred Public

   Automatic evaluation of different machine learning models with focus on chemistry-related tasks

   Python

2. HMC-carboxy-BTZs HMC-carboxy-BTZs Public

   Supporting code for data preparation and analysis shown in our paper "Modulation of the Meisenheimer complex metabolism of nitro-benzothiazinones by targeted C-6 substitution"

   Jupyter Notebook

3. TG-Antiinfectives/2021_Schieferdecker_Bernal_et_al TG-Antiinfectives/2021_Schieferdecker_Bernal_et_al Public

   Code for Manuscript Schieferdecker, Bernal et al., 2021

   Jupyter Notebook

4. KNApSAcK_NP_search KNApSAcK_NP_search Public

   Application to search Natural Products in the KNApSAcK database

   Python

5. deepchem-utils deepchem-utils Public

   Python

6. HMC-nitroaromatics HMC-nitroaromatics Public

   Code and data for analysis of our manuscript "Hydride-Meisenheimer metabolism in mammals - scope of an overlooked biotransformation pathway"

   Jupyter Notebook