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foyer

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Atom-typing and force field dissemination.

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::foyer

Usage Tracking

1.1.0
1.0.1
1.0.0
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0.12.0
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Downloads (Last 6 months): 0

Description

Foyer is an open-source Python tool that enables users to define and apply force field atom-typing rules in a format that is both human- and machine-readable and provides a framework for force field dissemination, thus eliminating ambiguity in atom-typing and improving reproducibility. Foyer defines force fields in an XML format, where SMARTS strings are used to define the chemical context of a particular atom type and "overrides" are used to set rule precedence, rather than a rigid hierarchical scheme.

About

Summary

Atom-typing and force field dissemination.

Last Updated

Oct 29, 2025 at 18:52

License

MIT

Total Downloads

220.4K

Supported Platforms

noarch