Science Score: 67.0%
This score indicates how likely this project is to be science-related based on various indicators:
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✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 3 DOI reference(s) in README -
✓Academic publication links
Links to: zenodo.org -
○Committers with academic emails
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (13.9%) to scientific vocabulary
Keywords
Repository
The Open Free Energy toolkit
Basic Info
- Host: GitHub
- Owner: OpenFreeEnergy
- License: mit
- Language: Python
- Default Branch: main
- Homepage: https://docs.openfree.energy
- Size: 74.1 MB
Statistics
- Stars: 190
- Watchers: 7
- Forks: 30
- Open Issues: 304
- Releases: 38
Topics
Metadata Files
README.md
openfe - A Python package for executing alchemical free energy calculations.
The openfe package is the flagship project of Open Free Energy,
a pre competitive consortium aiming to provide robust, permissively licensed open source tools for molecular simulation in the drug discovery field.
Using openfe you can easily plan and execute alchemical free energy calculations.
See our website for more information on the project, try for yourself from the comfort of your browser, and we have documentation on using the package.
License
This library is made available under the MIT open source license.
Install
Latest release
The latest release of openfe can be installed via mamba, docker, or a single file installer. See our installation instructions for more details.
Dependencies can be installed via conda through:
Development version
The development version of openfe can be installed directly from the main branch of this repository.
First install the package dependencies using mamba:
bash
mamba env create -f environment.yml
The openfe library can then be installed via:
python -m pip install --no-deps .
Authors
The OpenFE development team.
Acknowledgements
OpenFE is an Open Molecular Software Foundation hosted project.
Owner
- Name: Open Free Energy
- Login: OpenFreeEnergy
- Kind: organization
- Website: https://openfree.energy
- Repositories: 10
- Profile: https://github.com/OpenFreeEnergy
Citation (CITATION.cff)
cff-version: 1.2.0 message: "If you use this software, please cite it as below." authors: - family-names: "Alibay" given-names: "Irfan" orcid: "https://orcid.org/0000-0001-5787-9130" - family-names: "Gowers" given-names: "Richard J." orcid: "https://orcid.org/0000-0002-3241-1846" - family-names: "Swenson" given-names: "David W.H." orcid: "https://orcid.org/0000-0001-9922-7923" - family-names: "Henry" given-names: "Michael M." orcid: "https://orcid.org/0000-0002-3870-9993" - family-names: "Ries" given-names: "Benjamin" orcid: "https://orcid.org/0000-0002-0945-8304" - family-names: "Baumann" given-names: "Hannah M." orcid: "https://orcid.org/0000-0002-1736-7744" - family-names: "Eastwood" given-names: "James R. B." orcid: "https://orcid.org/0000-0003-3895-5227" - given-names: "Joshua A." family-names: "Mitchell" orcid: 'https://orcid.org/0000-0002-8246-5113' - given-names: "David" family-names: "Dotson" orcid: "https://orcid.org/0000-0001-5879-2942" - given-names: Joshua T. family-names: Horton orcid: 'https://orcid.org/0000-0001-8694-7200' - given-names: Matthew family-names: Thompson orcid: 'https://orcid.org/0000-0002-1460-3983' - given-names: Alyssa family-names: Travitz orcid: 'https://orcid.org/0000-0001-5953-8807' title: "The Open Free Energy library" version: 1.7.0 date-released: 2025-04-25 url: "https://openfree.energy/" repository-code: "https://github.com/openfreeEnergy/openfe" doi: 10.5281/zenodo.8344247
Committers
Last synced: almost 3 years ago
Top Committers
| Name | Commits | |
|---|---|---|
| riesben | b****s@o****m | 156 |
| richard | r****s@g****m | 152 |
| David W.H. Swenson | d****n@o****o | 124 |
| richard | r****d@n****m | 113 |
| IAlibay | i****y@m****g | 102 |
| Mike Henry | 1****y@u****m | 59 |
| Irfan Alibay | I****y@u****m | 49 |
| Irfan | i****y@g****m | 11 |
| David Dotson | d****l@g****m | 7 |
| Richard Gowers | r****b@g****m | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 473
- Total pull requests: 518
- Average time to close issues: 3 months
- Average time to close pull requests: 12 days
- Total issue authors: 54
- Total pull request authors: 21
- Average comments per issue: 0.92
- Average comments per pull request: 2.8
- Merged pull requests: 351
- Bot issues: 0
- Bot pull requests: 1
Past Year
- Issues: 257
- Pull requests: 260
- Average time to close issues: 24 days
- Average time to close pull requests: 5 days
- Issue authors: 30
- Pull request authors: 12
- Average comments per issue: 0.74
- Average comments per pull request: 2.97
- Merged pull requests: 159
- Bot issues: 0
- Bot pull requests: 1
Top Authors
Issue Authors
- IAlibay (207)
- atravitz (79)
- richardjgowers (32)
- mikemhenry (32)
- jameseastwood (19)
- jthorton (15)
- hannahbaumann (15)
- dwhswenson (6)
- chabi-fin (6)
- dotsdl (4)
- RiesBen (4)
- mattwthompson (3)
- Kamecs (3)
- wenchangzhou-qtx (2)
- nffaruk (2)
Pull Request Authors
- atravitz (144)
- IAlibay (118)
- mikemhenry (91)
- richardjgowers (53)
- dwhswenson (38)
- hannahbaumann (18)
- jthorton (17)
- RiesBen (11)
- mattwthompson (10)
- dotsdl (4)
- ijpulidos (2)
- frannerin (2)
- Yoshanuikabundi (2)
- slochower (1)
- CurtisColwell (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
- Total downloads: unknown
- Total dependent packages: 0
- Total dependent repositories: 1
- Total versions: 5
conda-forge.org: openfe
The Open Free Energy (OpenFE) project is dedicated to the maintenance and development of open source tools for free energy calculations to guide pharmaceutical drug design and discovery. This package enables researchers to plan, execute, and analyze networks of free energy calculations.
- Homepage: https://openfree.energy/
- License: MIT
-
Latest release: 0.2.1
published almost 4 years ago