OpenFF NAGL Models

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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:

>>> from openff.nagl_models import load_nagl_model_directory_entry_points
>>> load_nagl_model_directory_entry_points()
[PosixPath('/home/.../openff-nagl-models/openff/nagl_models/models/am1bcc')]

You can also list all available models from all entry points:

>>> from openff.nagl_models import list_available_nagl_models
>>> list_available_nagl_models()
[PosixPath('/home/.../openff-nagl-models/openff/nagl_models/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:

>>> from openff.nagl_models import validate_nagl_model_path
>>> validate_nagl_model_path("openff-gnn-am1bcc-0.0.1-alpha.1.pt")
PosixPath('/home/.../openff-nagl-models/openff/nagl_models/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:

>>> from openff.nagl_models import get_models_by_type
>>> get_models_by_type("am1bcc")
[PosixPath('/home/.../openff-nagl-models/openff/nagl_models/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.