https://github.com/bernadette-mohr/autofe
Science Score: 49.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 4 DOI reference(s) in README -
○Academic publication links
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✓Committers with academic emails
1 of 1 committers (100.0%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (10.3%) to scientific vocabulary
Repository
Basic Info
- Host: GitHub
- Owner: Bernadette-Mohr
- Language: Python
- Default Branch: main
- Size: 599 KB
Statistics
- Stars: 3
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 0
Metadata Files
README.md
AutoFE
This code is part of the publication "Data-driven discovery of cardiolipin-selective small molecules by computational active learning", https://doi.org/10.1039/D2SC00116K. AutoFE is an automated workflow designed to calculate solvation free energies of small molecules in two compared environments. It includes an early-exit strategy if a small-molecule candidate does not show target properties. The components handling the simulation setup can be run in sequence or independently.
Installation
Clone the repository and install dependencies:
bash
git clone https://github.com/Bernadette-Mohr/AutoFE.git
cd AutoFE
pip install -r requirements.txt
Requirements
- Python >= 3.8
- pandas
- scikit-learn
- numpy
(See requirements.txt for full dependency list.)
Contributing
Contributions are welcome! Please see CONTRIBUTING.md for details.
License
This project is licensed under the MIT License. See the LICENSE file for details.
Contact
For questions, issues, or feature requests, please open an issue or contact Bernadette-Mohr.
Owner
- Name: bernadette
- Login: Bernadette-Mohr
- Kind: user
- Repositories: 1
- Profile: https://github.com/Bernadette-Mohr
GitHub Events
Total
- Watch event: 2
- Push event: 1
Last Year
- Watch event: 2
- Push event: 1
Committers
Last synced: 12 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| Bernadette Mohr | b****r@u****l | 6 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 11 months ago
All Time
- Total issues: 0
- Total pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Total issue authors: 0
- Total pull request authors: 0
- Average comments per issue: 0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 0
- Average comments per issue: 0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0