https://github.com/dptech-corp/uni-dock
Uni-Dock: a GPU-accelerated molecular docking program
Science Score: 36.0%
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
○.zenodo.json file
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✓DOI references
Found 4 DOI reference(s) in README -
✓Academic publication links
Links to: acs.org -
○Academic email domains
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (12.6%) to scientific vocabulary
Keywords
Repository
Uni-Dock: a GPU-accelerated molecular docking program
Basic Info
Statistics
- Stars: 239
- Watchers: 11
- Forks: 51
- Open Issues: 44
- Releases: 4
Topics
Metadata Files
README.md
Uni-Dock
Uni-Dock is a GPU-accelerated molecular docking program developed by DP Technology. It supports various scoring functions including vina, vinardo, and ad4. Uni-Dock achieves more than 2000-fold speed-up on V100 GPU with high-accuracy compared with the AutoDock Vina running in single CPU core. The paper has been accepted by JCTC (doi: 10.1021/acs.jctc.2c01145).
Uni-Dock joins the DeepModeling community, a community devoted of AI for science, as an incubating level project. Learn more about DeepModeling
Please check unidock folder for installing instructions, source codes, and usage.
Uni-Dock Tools is a Python package developed to handle the inputs and outputs of Uni-Dock. It is committed to support more input formats and scoring functions. We hope it could be an easy-to-use virtual screening workflow for users with diversed backgrounds.
Please check unidock_tools folder for installing instructions, source codes, and usage.
To evaluate the performance and accuracy under a uniform standard, we created Uni-Dock Benchmarks based on public datasets and papers. The benchmarks are publicly available at https://github.com/dptech-corp/Uni-Dock-Benchmarks.
Changelog
- 2025-03-10: Relicense the entire repository under Apache 2.0.
- 2024-02-29: Release Uni-Dock v1.1 and Uni-Dock Tools.
- 2023-08-21: Upload source codes of Uni-Dock.
- 2023-08-14: Add Uni-Dock Tools to support SDF format input for vina and vinardo scoring functions.
License
Uni-Dock is licensed under the Apache License 2.0.
Previously, the unidock/ directory was licensed under LGPL 3, but as of March 10, 2025, the entire repository has been relicensed under Apache 2.0 for better consistency and compatibility.
Citation
If you used Uni-Dock in your work, please cite:
Yu, Y., Cai, C., Wang, J., Bo, Z., Zhu, Z., & Zheng, H. (2023). Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening. Journal of Chemical Theory and Computation. https://doi.org/10.1021/acs.jctc.2c01145
Owner
- Name: DP Technology
- Login: dptech-corp
- Kind: organization
- Location: China
- Website: https://www.dp.tech/en
- Repositories: 9
- Profile: https://github.com/dptech-corp
GitHub Events
Total
- Create event: 6
- Release event: 1
- Issues event: 9
- Watch event: 55
- Delete event: 4
- Issue comment event: 14
- Push event: 12
- Pull request review event: 4
- Pull request event: 21
- Fork event: 13
Last Year
- Create event: 6
- Release event: 1
- Issues event: 9
- Watch event: 55
- Delete event: 4
- Issue comment event: 14
- Push event: 12
- Pull request review event: 4
- Pull request event: 21
- Fork event: 13
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 39
- Total pull requests: 59
- Average time to close issues: 2 months
- Average time to close pull requests: 11 days
- Total issue authors: 28
- Total pull request authors: 14
- Average comments per issue: 0.67
- Average comments per pull request: 0.22
- Merged pull requests: 42
- Bot issues: 0
- Bot pull requests: 3
Past Year
- Issues: 10
- Pull requests: 11
- Average time to close issues: 3 months
- Average time to close pull requests: 1 day
- Issue authors: 10
- Pull request authors: 7
- Average comments per issue: 0.2
- Average comments per pull request: 0.18
- Merged pull requests: 6
- Bot issues: 0
- Bot pull requests: 2
Top Authors
Issue Authors
- dp-yuanyn (5)
- c-bt (3)
- yanze039 (2)
- zhengh96 (2)
- davide-grheco (2)
- james-vincent (2)
- AquifersBSIM (2)
- zas97 (1)
- RuikangSun (1)
- CLG68 (1)
- jjv5 (1)
- juliaLopanskaia (1)
- xavierchee (1)
- smilenaderi (1)
- songyu2022 (1)
Pull Request Authors
- caic99 (17)
- dp-yuanyn (16)
- ysyecust (9)
- zhengh96 (3)
- envidian (3)
- dependabot[bot] (2)
- lucifer1004 (2)
- k-ujihara (1)
- wzf03 (1)
- PabloPauling (1)
- Hong-Rui (1)
- zhangplpl (1)
- devin-ai-integration[bot] (1)
- kongexp (1)
Top Labels
Issue Labels
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Dependencies
- actions/checkout v3 composite
- actions/setup-python v3 composite
- conda-incubator/setup-miniconda v2 composite
- actions/checkout v3 composite
- actions/setup-python v3 composite
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- docker/build-push-action v4 composite
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- docker/setup-qemu-action v2 composite
- actions/checkout v2 composite
- dawidd6/action-send-mail v3 composite
- docker/build-push-action v2 composite
- docker/login-action v1 composite
- actions/checkout v2 composite
- dawidd6/action-send-mail v3 composite
- docker/build-push-action v2 composite
- docker/login-action v1 composite
- nvidia/cuda 12.2.0-devel-ubuntu22.04 build
- networkx *
- numpy *
- rdkit *