pritampanda15 / PandaDock
PandaDock: Physics based Molecular Docking with GNN Scoring
Why this job: works in the areas we cover, but does not say which job it does
What it does
- Flexible-ligand search. all rotatable bonds searched, uniform SO(3)
- Optional GPU search *(experimental)*. --device cuda|mps runs the same
- Virtual screening. pandadock screen batches a library onto the device,
- Grid-accelerated scoring. AutoDock Vina functional form, precomputed per
- PandaDock-GNN. SE(3)-equivariant affinity scoring, R = 0.53 on PDBbind
Get started
git clone https://github.com/pritampanda15/PandaDock.git
cd PandaDock
pip install -e . - Maintenance
- Active
- Last commit 2 months ago
- Stars
- 107
- +1 this week
- Licence
- MIT
- Allows business use
- Downloads for
- None listed
- No release files
- Latest version
- v4.1.1
- Released 3 months ago
- Built with
- Python
- 100% of the code
Is it looked after?
- Contributors
- Not stated
- Last 90 days
- Issues
- None
- No issues filed
- Pull requests
- 15 merged
- 0 waiting
- Releases
- 2
- 2 in the last year
- No contributing guide
- No security policy
- No code of conduct
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More: languages, topics and project record
Languages
- Python 100%
Topics
- algorithm
- cpu
- cuda
- docking
- docking-application
- flexible
- gnn
- graph
- learning
- machine
- machine-learning
- neural-network
Project record
- JobOther AI tools
- StatusListed
- Commits107
- Forks18
- Watching7
- Stars in 28 days+3
- CreatedMar 26, 2025
- First seen by usNov 7, 2026
- CheckedNov 8, 2026