Projects
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Python - Released: 04 Apr 2015 - 1,234
gnina-torch
🔥 PyTorch implementation of GNINA scoring function for molecular docking
Python - Released: 19 Oct 2021 - 45
irc
Transfrormation between Cartesian coordinates and redundant internal coordinates
C++ - Released: 28 Nov 2017 - 19
aescore
Learning Protein-Ligand Affinity with Atomic Environment Vectors
Python - Released: 16 Jun 2020 - 5
gsoc19
☀️ CNN Scoring for Flexible Docking - Google Summer of Code 2019 ☀️
Jupyter Notebook - Released: 08 May 2019 - 5