openff-nagl-models
This repository contains NAGL models released by the Open Force Field Initiative. They are intended to be used by OpenFF NAGL.
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 3 DOI reference(s) in README -
✓Academic publication links
Links to: zenodo.org -
○Academic email domains
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (8.4%) to scientific vocabulary
Repository
This repository contains NAGL models released by the Open Force Field Initiative. They are intended to be used by OpenFF NAGL.
Basic Info
Statistics
- Stars: 3
- Watchers: 7
- Forks: 0
- Open Issues: 7
- Releases: 9
Metadata Files
README.md
OpenFF NAGL Models
| Latest release | 
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| :----------------- | :--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
| Status |
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| Community | 
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This repository contains NAGL models released by the Open Force Field Initiative. They are intended to be used by OpenFF NAGL.
Models
| Model name | Introduced in openff-nagl-models version | Release state | Further notes |
|---|---|---|---|
| openff-gnn-am1bcc-0.1.0-rc.3.pt | v0.3.0 | pre-production | Link
| openff-gnn-am1bcc-0.1.0-rc.1.pt | v0.2.0 | pre-production | Link
| openff-gnn-am1bcc-0.1.0-rc.1.pt | v0.1.0 | pre-production | Link
| openff-gnn-am1bcc-0.0.1-alpha.1.pt $^1$ | v0.0.1 | pre-production/experimental $^1$ | Link |
$^1$ We do not recommend using this model to assign charges in scientific work.
Usage
Installing this package exposes an entry point that makes it easy to access models installed in this package.
A convenience function is provided to wrap this for you:
```python
from openff.naglmodels import loadnaglmodeldirectoryentrypoints loadnaglmodeldirectoryentrypoints() [PosixPath('/home/.../openff-nagl-models/openff/naglmodels/models/am1bcc')] ```
You can also list all available models from all entry points:
```python
from openff.naglmodels import listavailablenaglmodels listavailablenaglmodels() [PosixPath('/home/.../openff-nagl-models/openff/naglmodels/models/am1bcc/openff-gnn-am1bcc-0.0.1-alpha.1.pt'), PosixPath('/home/.../openff-nagl-models/openff/nagl_models/models/am1bcc/openff-gnn-am1bcc-0.1.0-rc.1.pt')] ```
Or validate if a model name is found in the local directory, or an entry point directory:
```python
from openff.naglmodels import validatenaglmodelpath validatenaglmodelpath("openff-gnn-am1bcc-0.0.1-alpha.1.pt") PosixPath('/home/.../openff-nagl-models/openff/naglmodels/models/am1bcc/openff-gnn-am1bcc-0.0.1-alpha.1.pt') ```
Finally, if you want to find all models for a particular type, use get_models_by type.
These will come sorted according to semantic versioning, where the latest release is last:
```python
from openff.naglmodels import getmodelsbytype getmodelsbytype("am1bcc") [PosixPath('/home/.../openff-nagl-models/openff/naglmodels/models/am1bcc/openff-gnn-am1bcc-0.0.1-alpha.1.pt'), PosixPath('/home/.../openff-nagl-models/openff/nagl_models/models/am1bcc/openff-gnn-am1bcc-0.1.0-rc.1.pt')] ```
Acknowledgements
Project based on the Computational Molecular Science Python Cookiecutter version 1.0.
Owner
- Name: Open Force Field Initiative
- Login: openforcefield
- Kind: organization
- Website: http://openforcefield.org
- Repositories: 61
- Profile: https://github.com/openforcefield
An open source, open science, and open data approach to better force fields
GitHub Events
Total
- Issues event: 25
- Delete event: 12
- Issue comment event: 30
- Push event: 46
- Pull request review comment event: 21
- Pull request review event: 29
- Pull request event: 28
- Create event: 16
Last Year
- Issues event: 25
- Delete event: 12
- Issue comment event: 30
- Push event: 46
- Pull request review comment event: 21
- Pull request review event: 29
- Pull request event: 28
- Create event: 16
Issues and Pull Requests
Last synced: 8 months ago
All Time
- Total issues: 16
- Total pull requests: 18
- Average time to close issues: about 1 month
- Average time to close pull requests: 8 days
- Total issue authors: 3
- Total pull request authors: 5
- Average comments per issue: 0.5
- Average comments per pull request: 0.61
- Merged pull requests: 12
- Bot issues: 0
- Bot pull requests: 1
Past Year
- Issues: 16
- Pull requests: 18
- Average time to close issues: about 1 month
- Average time to close pull requests: 8 days
- Issue authors: 3
- Pull request authors: 5
- Average comments per issue: 0.5
- Average comments per pull request: 0.61
- Merged pull requests: 12
- Bot issues: 0
- Bot pull requests: 1
Top Authors
Issue Authors
- mattwthompson (10)
- lilyminium (7)
- j-wags (2)
- IAlibay (1)
Pull Request Authors
- lilyminium (18)
- mattwthompson (12)
- j-wags (4)
- dependabot[bot] (2)
- Yoshanuikabundi (1)