Ecosyste.ms: Packages

An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.

conda-forge.org : yank

YANK is a testbed for experimenting with algorithms for the efficient computation of small molecule binding free energies to biomolecular targets using alchemical methods. YANK is built on OpenMM, the API for molecular simulation, and uses its GPU-accelerated library implementation for hardware acceleration.

Registry - Source - Homepage - JSON
purl: pkg:conda/yank
Keywords: alchemical, alchemical-free-energy-calculations, drug-discovery, free-energy, free-energy-perturbation, molecular-dynamics, molecular-dynamics-simulation, mskcc, openmm, python
License: MIT
Latest release: over 3 years ago
First release: over 3 years ago
Dependent packages: 2
Dependent repositories: 1
Stars: 149 on GitHub
Forks: 68 on GitHub
See more repository details: repos.ecosyste.ms
Last synced: 21 days ago

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 space
9 versions - Latest release: almost 2 years ago - 3 dependent repositories - 126 stars on GitHub