Ecosyste.ms: Packages
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Top 9.3% dependent repos on conda-forge.org
conda-forge.org : openff-toolkit
The Open Force Field Toolkit, built by the Open Force Field Initiative, is a Python toolkit for the development and application of modern molecular mechanics force fields based on direct chemical perception and rigorous statistical parameterization methods.
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purl: pkg:conda/openff-toolkit
Keywords: amber, chemical-environment-perception, force-fields, forcefield, forcefield-parameterization, molecular-dynamics, molecular-mechanics, nsf-grant-che-1738979, open-force-field-consortium, openmm, smirnoff-force-field
License: MIT
Latest release: over 1 year ago
First release: over 3 years ago
Dependent packages: 8
Dependent repositories: 14
Stars: 232 on GitHub
Forks: 76 on GitHub
See more repository details: repos.ecosyste.ms
Last synced: 13 days ago
openff-toolkit-examples 0.11.4
The Open Force Field Toolkit, built by the Open Force Field Initiative, is a Python toolkit for t...12 versions - Latest release: over 1 year ago - 232 stars on GitHub
gufe 0.4
Abstract base classes for free energy calculations by Open Free Energy4 versions - Latest release: over 1 year ago - 1 dependent package - 1 dependent repositories - 13 stars on GitHub
openff-interchange 0.2.2
A project (and object) for storing, manipulating, and converting molecular mechanics data.8 versions - Latest release: over 1 year ago - 1 dependent package - 3 dependent repositories - 34 stars on GitHub
espaloma 0.2.4
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹...3 versions - Latest release: over 1 year ago - 123 stars on GitHub
openmmforcefields 0.11.2
Support for AMBER and CHARMM force fields and small molecule parameterization with GAFF and the O...5 versions - Latest release: over 1 year ago - 5 dependent packages - 10 dependent repositories - 135 stars on GitHub
openff-evaluator 0.4.0
A physical property evaluation toolkit from the Open Forcefield Consortium.10 versions - Latest release: over 1 year ago - 2 dependent repositories - 36 stars on GitHub
perses 0.10.1
Experiments with expanded ensemble simulation to explore chemical and mutational space9 versions - Latest release: almost 2 years ago - 3 dependent repositories - 126 stars on GitHub
openfe 0.2.1
The Open Free Energy (OpenFE) project is dedicated to the maintenance and development of open sou...5 versions - Latest release: about 2 years ago - 1 dependent repositories - 62 stars on GitHub