rinikerlab

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1. lightweight-registration lightweight-registrationPublic

   lwreg is a lightweight registration system for chemical registration and data storage.

   Jupyter Notebook 91 20

2. Ensembler EnsemblerPublic

   Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method development or to deepen understanding of a broad spectrum of model…

   Python 59 9

3. GNNImplicitSolvent GNNImplicitSolventPublic

   Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations

   Jupyter Notebook 56 9

4. GHOST GHOSTPublic

   Jupyter Notebook 51 13

5. overlapping_assays overlapping_assaysPublic

   Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".

   Jupyter Notebook 51 10

6. amp_bms amp_bmsPublic

   Python 48 8