Popular repositories Loading

1. data data Public

   Forked from fivethirtyeight/data

   Data and code behind the articles and graphics at FiveThirtyEight

   Jupyter Notebook

2. protein-ligand-benchmark protein-ligand-benchmark Public

   Forked from openforcefield/protein-ligand-benchmark

   Protein-Ligand Benchmark Dataset for Free Energy Calculations

   Python

3. propka propka Public

   Forked from jensengroup/propka

   PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

   Python

4. arsenic arsenic Public

   Forked from OpenFreeEnergy/cinnabar

   Package for consistent reporting of relative free energy results

   Python

5. NNPOps NNPOps Public

   Forked from openmm/NNPOps

   High-performance operations for neural network potentials

   C++

6. mdanalysis mdanalysis Public

   Forked from MDAnalysis/mdanalysis

   MDAnalysis is a Python library to analyze molecular dynamics simulations.

   Python