jensengroup /PROPKA3
Protein pKa prediction
Small molecules · Dynamics · simulation
★ 396 · Updated 2mo ago · LGPL-2
Molecular dynamics trajectory analysis
The paper or list names a code repository. The repository itself was not opened.
Last commit 2026-10-26
The year the source list gave; the exact date was not checked.
jensengroup /PROPKA3
Protein pKa prediction
★ 396 · Updated 2mo ago · LGPL-2
t-0hmura /pdb2reaction
End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials
★ 30 · Updated 5w ago · GPL-3
ucecvan /Twister
No description
★ 1 · Updated 2y ago · MIT
deepchem /DeepChem
Deep learning for drug discovery
★ 7.0k · Updated 2mo ago · MIT
awslabs /DGL-LifeSci
Graph neural networks for chemistry, biology
★ 810 · Updated 2y ago · Apache
aligfellow /xyzrender
Molecular graphics rendering
★ 609 · Updated 2mo ago · MIT