mdtraj /MDTraj
Molecular dynamics trajectory analysis
Small molecules · Dynamics · simulation
★ 743 · Updated 3d ago · LGPL-2
- ★
- 1
- Updated
- 2y ago
- Licence
- MIT
- Published
- 2025
- Language
- Jupyter Notebook
Summary
The repository gives no description.
Input and output
I/O not statedDetails
- Access
- Code link found
The paper or list names a code repository. The repository itself was not opened.
- Usage signal
- ★ 1 · Jupyter Notebook
Last commit 2024-06-14
- Published
- 2025
The year the source list gave; the exact date was not checked.
- Identifiers
- doi:10.1021/acs.jctc.5c01247
Same subject and task
More in Explore →jensengroup /PROPKA3
Protein pKa prediction
Small molecules · Dynamics · simulation
★ 396 · Updated 2mo ago · LGPL-2
t-0hmura /pdb2reaction
End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials
Small molecules · Dynamics · simulationI/O not stated
★ 30 · Updated 5w ago · GPL-3
deepchem /DeepChem
Deep learning for drug discovery
Small molecules · Representation learning
★ 7.0k · Updated 2mo ago · MIT
awslabs /DGL-LifeSci
Graph neural networks for chemistry, biology
Small molecules · Representation learning
★ 810 · Updated 2y ago · Apache
aligfellow /xyzrender
Molecular graphics rendering
Small molecules · Screening · workflows
★ 609 · Updated 2mo ago · MIT