JOSS: https://github.com/Degiacomi-Lab/molearn
machine-learning molecular-dynamics molecular-modeling protein-structure
Score: 16.631776634302383
Last synced: about 14 hours ago
JSON representation
Repository metadata:
protein conformational spaces meet machine learning
- Host: GitHub
- URL: https://github.com/Degiacomi-Lab/molearn
- Owner: Degiacomi-Lab
- License: gpl-3.0
- Created: 2018-08-20T08:53:37.000Z (about 8 years ago)
- Default Branch: master
- Last Pushed: 2026-03-26T17:31:24.000Z (6 months ago)
- Last Synced: 2026-07-25T14:05:03.040Z (2 months ago)
- Topics: machine-learning, molecular-dynamics, molecular-modeling, protein-structure
- Language: Python
- Homepage: https://degiacomi.org/software/molearn/
- Size: 366 MB
- Stars: 52
- Watchers: 9
- Forks: 18
- Open Issues: 6
-
Metadata Files:
- Readme: README.md
- Contributing: CONTRIBUTING.md
- License: LICENSE
Owner metadata:
- Name: Degiacomi Research Group
- Login: Degiacomi-Lab
- Email: matteo.degiacomi@ed.ac.uk
- Kind: organization
- Description:
- Website: www.degiacomi.org
- Location: United Kingdom
- Twitter: MatteoDegiacomi
- Company:
- Icon url: https://avatars.githubusercontent.com/u/102035266?v=4
- Repositories: 9
- Last Synced at: 2026-09-28T18:18:09.327Z
- Profile URL: https://github.com/Degiacomi-Lab
GitHub Events
Total
- Create event: 5
- Delete event: 3
- Fork event: 4
- Issue comment event: 4
- Issues event: 1
- Member event: 1
- Pull request event: 19
- Pull request review event: 1
- Push event: 44
- Watch event: 7
- Total: 89
Last Year
- Create event: 3
- Delete event: 2
- Issue comment event: 2
- Issues event: 1
- Pull request event: 3
- Push event: 17
- Watch event: 2
- Total: 30
Committers metadata
Last synced: 1 day ago
Total Commits: 378
Total Committers: 11
Avg Commits per committer: 34.364
Development Distribution Score (DDS): 0.643
Commits in past year: 45
Committers in past year: 4
Avg Commits per committer in past year: 11.25
Development Distribution Score (DDS) in past year: 0.4
| Name | Commits | |
|---|---|---|
| Matteo Degiacomi | d****m | 135 |
| SCM | s****n@d****k | 85 |
| Samuel Musson | w****1@n****k | 66 |
| Yanchen Zhu | r****u@g****m | 44 |
| gwirn | 7****n | 27 |
| Alexandros Angeli | a****i@g****m | 10 |
| rzhu | r****u@n****k | 5 |
| DEGIACOMI | x****5@d****k | 3 |
| Marco Mattia | s****6@s****k | 1 |
| Asal Azar | y****l@g****m | 1 |
| Samuel Musson | w****1@g****k | 1 |
Issue and Pull Request metadata
Last synced: 1 day ago
Total issues: 16
Total pull requests: 55
Average time to close issues: 25 days
Average time to close pull requests: 28 days
Total issue authors: 7
Total pull request authors: 8
Average comments per issue: 2.88
Average comments per pull request: 0.11
Merged pull request: 37
Bot issues: 0
Bot pull requests: 0
Past year issues: 5
Past year pull requests: 13
Past year average time to close issues: 5 days
Past year average time to close pull requests: 2 days
Past year issue authors: 3
Past year pull request authors: 5
Past year average comments per issue: 2.0
Past year average comments per pull request: 0.0
Past year merged pull request: 9
Past year bot issues: 0
Past year bot pull requests: 0
Top Issue Authors
- RMeli (4)
- alexandrosangeli (3)
- ryankzhu (3)
- anandojha (2)
- JoaoRodrigues (2)
- ABChh26 (1)
- marmatti (1)
Top Pull Request Authors
- gwirn (18)
- EngAsal (12)
- ryankzhu (8)
- alexandrosangeli (7)
- SCMusson (5)
- degiacom (3)
- Copilot (1)
- marmatti (1)
Top Issue Labels
- help wanted (1)
- question (1)
- enhancement (1)
- bug (1)
Top Pull Request Labels
- bug (1)
Package metadata
- Total packages: 1
-
Total downloads:
- conda: 26,198 total
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 3
conda-forge.org: molearn
This software trains a generative neural network on an ensemble of molecular conformations (typically obtained by molecular dynamics). The trained model can be used to generate new, plausible conformations repesentative of poorly sampled transition states.
- Homepage: https://github.com/Degiacomi-Lab/molearn
- Licenses: GPL-3.0-only
- Latest release: 1.1.3 (published almost 4 years ago)
- Last Synced: 2026-03-28T01:13:42.152Z (6 months ago)
- Versions: 3
- Dependent Packages: 0
- Dependent Repositories: 0
- Downloads: 26,198 Total
-
Rankings:
- Dependent repos count: 34.025%
- Average: 46.673%
- Stargazers count: 47.307%
- Dependent packages count: 51.175%
- Forks count: 54.185%
Dependencies
- numpy *
- numpy *
- pandas *
- scipy *
- actions/checkout v3 composite
- actions/upload-artifact v4 composite
- openjournals/openjournals-draft-action master composite
- actions/checkout v4 composite
- conda-incubator/setup-miniconda v3 composite
- biobox
- cctbx
- ipywidgets
- mdanalysis
- mdtraj
- modeller
- nglview
- numpy
- openmm
- openmmtorchplugin
- pandas
- pip
- plotly
- python 3.11
- pytorch-cuda
- scipy