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0.5.5

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acellera-openff-nagl

A playground for applying graph convolutional networks to molecules.

Published18 May 2026
Direct dependencies4
Transitive dependenciesNot calculated

README

Version 0.5.5 documentation

NAGL

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CommunityLicense: 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.

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Declared dependencies 4

Native requirements
4 direct targetsNot calculated transitive count
Package / targetRequirementRelationship
sphinx
Environment
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sphinx>=1.8; extra == "doc"runtime
pytest
Environment
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pytest>=6; extra == "test"runtime
pytest-cov
Environment
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pytest-cov>=3; extra == "test"runtime
pytest-xdist
Environment
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pytest-xdist>=2.5; extra == "test"runtime

Distribution files

1 collected
acellera_openff_nagl-0.5.5.tar.gz

sdist · 113.39 KB · Python source

Source file

Repository

ACCESSIBLE
openforcefield/openff-nagl

Shared repository data · GitHub

License detected in repository
MIT
License branch / ref
main
Last push
24 Sept 2026
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Downloads & popularity

9count
Gauge · observed snapshots21 Oct 2026
94.50
2026-10-21: 9 · observed 2026-10-21T17:13:40.8275672Z
21 Oct21 Oct

github · 1 observations shown. Missing days are unknown.

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2026-10-2192026-10-21T17:13:40.8275672Z

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Observed since 20 Oct, 18:07 UTC

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Record identity

package_version:6befcb783b4f6da633e786a763f3597c64098ed4488403b0929dd3d93de47b4e

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