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openff-nagl

OpenFF NAGL

https://github.com/openforcefield/openff-nagl

Science Score: 49.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    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: arxiv.org, zenodo.org
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (9.1%) to scientific vocabulary
Last synced: 6 months ago · JSON representation

Repository

OpenFF NAGL

Basic Info
Statistics
  • Stars: 17
  • Watchers: 18
  • Forks: 4
  • Open Issues: 22
  • Releases: 20
Created over 3 years ago · Last pushed 6 months ago
Metadata Files
Readme Changelog Contributing License Code of conduct Authors Zenodo

README.md

NAGL

| Latest release | Last release tag GitHub commits since latest release (by date) for a branch Documentation Status | | :----------------- | :--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | | Status | GH Actions Status codecov | | Community | License: MIT DOI |

A playground for applying graph convolutional networks to molecules, with a focus on learning continuous "atom-type" embeddings and from these classical molecule force field parameters.

Note: This project is still in development and liable to substantial API and other changes.

This framework is mostly based upon the End-to-End Differentiable Molecular Mechanics Force Field Construction preprint by Wang, Fass and Chodera.

NAGL is bound by a Code of Conduct.

Documentation

See our documentation for notes on installation, basic usage, theory, and examples!

Copyright

The NAGL source code is hosted at https://github.com/openforcefield/openff-nagl and is available under the MIT license (see the file LICENSE). Some parts inherit from code distributed under other licenses, as detailed in LICENSE-3RD-PARTY).

NAGL inherits from Simon Boothroyd's NAGL library at https://github.com/SimonBoothroyd/nagl.

Owner

  • Name: Open Force Field Initiative
  • Login: openforcefield
  • Kind: organization

An open source, open science, and open data approach to better force fields

GitHub Events

Total
  • Create event: 35
  • Release event: 4
  • Issues event: 58
  • Watch event: 3
  • Delete event: 12
  • Issue comment event: 145
  • Push event: 129
  • Pull request review comment event: 19
  • Pull request review event: 31
  • Pull request event: 56
  • Fork event: 3
Last Year
  • Create event: 35
  • Release event: 4
  • Issues event: 58
  • Watch event: 3
  • Delete event: 12
  • Issue comment event: 145
  • Push event: 129
  • Pull request review comment event: 19
  • Pull request review event: 31
  • Pull request event: 56
  • Fork event: 3

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 22
  • Total pull requests: 17
  • Average time to close issues: 12 days
  • Average time to close pull requests: 14 days
  • Total issue authors: 6
  • Total pull request authors: 3
  • Average comments per issue: 0.86
  • Average comments per pull request: 2.47
  • Merged pull requests: 8
  • Bot issues: 0
  • Bot pull requests: 3
Past Year
  • Issues: 22
  • Pull requests: 17
  • Average time to close issues: 12 days
  • Average time to close pull requests: 14 days
  • Issue authors: 6
  • Pull request authors: 3
  • Average comments per issue: 0.86
  • Average comments per pull request: 2.47
  • Merged pull requests: 8
  • Bot issues: 0
  • Bot pull requests: 3
View more stats
Top Authors
Issue Authors
  • lilyminium (29)
  • mattwthompson (8)
  • IAlibay (4)
  • Yoshanuikabundi (2)
  • j-wags (2)
  • BenCree (1)
  • HongsuW (1)
  • pbuslaev (1)
Pull Request Authors
  • lilyminium (48)
  • mattwthompson (20)
  • dependabot[bot] (4)
  • Yoshanuikabundi (2)
  • j-wags (2)
  • mrshirts (1)
Top Labels
Issue Labels
priority-high (3) bug (1) priority-low (1)
Pull Request Labels
dependencies (4) github_actions (2) priority-high (2)

Packages

  • Total packages: 1
  • Total downloads: unknown
  • Total dependent packages: 0
  • Total dependent repositories: 0
  • Total versions: 20
proxy.golang.org: github.com/openforcefield/openff-nagl
  • Versions: 20
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Dependent packages count: 5.4%
Average: 5.6%
Dependent repos count: 5.8%
Last synced: 6 months ago