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Molecule
Created by John Dewey
发布于 February 21, 2017
- Repository
- ansible/molecule
- Website
- molecule.readthedocs.io
- Wikipedia
- 维基百科
Molecule is designed to aid in the development and testing of Ansible roles.
Molecule provides support for testing with multiple instances, operating systems and distributions, virtualization providers, test frameworks, and testing scenarios.
Molecule encourages an approach that results in consistently developed roles that are well-written, easily understood and maintained.
Deploy Prometheus monitoring system
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Python package for graph neural networks in chemistry and biology
Working with molecular structures in pandas DataFrames
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Web-based molecule sketcher
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
Molecular Processing Made Easy.
Provision basic metrics exporter for prometheus monitoring tool
vscode/vscodium extension for providing Ansible auto-completion and integrating quality assurance tools like ansible-lint, ansible syntax check, yamllint, molecule and ansible-test.
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Scientific Large Language Models: A Survey on Biological & Chemical Domains
Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inverse design and representation learning.
[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
A Javascript cheminformatics toolkit.
Docker Engine clustering using "Swarm Mode" and Ansible