Deploy Prometheus monitoring system
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Mar 6, 2023 - Jinja
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Molecule
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.
Here are 923 public repositories matching this topic...
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
blender proteins structural-biology pdb protein-data-bank protein-structure visualisation molecule molecular-dynamics molecular-graphics protein biochemistry molecular blender-addon molecular-modeling sciart protein-visualization geometry-nodes
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Jul 20, 2025 - Python
Python package for graph neural networks in chemistry and biology
bioinformatics deep-learning cheminformatics molecule drug-discovery geometric-deep-learning graph-neural-networks dgl
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Nov 1, 2023 - Python
Working with molecular structures in pandas DataFrames
bioinformatics pdb molecular-structures pandas-dataframe protein-structure molecule computational-biology drug-discovery molecules mol2 pdb-files
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Aug 1, 2024 - Python
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
chemistry cheminformatics physics molecule thermodynamics chemical-engineering mechanical-engineering viscosity density heat-capacity thermal-conductivity surface-tension combustion environmental-engineering solubility vapor-pressure equation-of-state process-simulation
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Mar 16, 2025 - Python
Web-based molecule sketcher
chemistry cheminformatics helm molecule idt fasta smiles amino-acids peptides cdx smarts amino-acid-sequence lifescience nucleotides cml molecule-editor molfile nucleotide-sequence cdxml mdl-molfile
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Jul 24, 2025 - TypeScript
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
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Jan 13, 2025 - Python
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
awesome molecule survey computational-chemistry drug-discovery transfer-learning gnns finetuning self-supervised-learning graph-representation-learning molecular-representation-learning drug-discovery-and-development chemical-language-models
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Jun 17, 2023
Molecular Processing Made Easy.
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Jun 10, 2024 - Python
Platform for analytics and monitoring
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May 31, 2023 - Jinja
Provision basic metrics exporter for prometheus monitoring tool
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Mar 6, 2023 - Python
vscode/vscodium extension for providing Ansible auto-completion and integrating quality assurance tools like ansible-lint, ansible syntax check, yamllint, molecule and ansible-test.
hack molecule vscode-extension hacktoberfest ansible-lint lsp taskfile ansible-language-server ansible-dev-tools
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Jul 24, 2025 - TypeScript
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
molecule computational-biology computational-chemistry conformation iclr generative-models graph-neural-networks diffusion-models score-matching iclr2022
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May 17, 2023 - Python
Scientific Large Language Models: A Survey on Biological & Chemical Domains
genome text molecule survey protein cell science-research multimodal large-language-models llms sci-llm scientific-languages
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May 6, 2025
Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
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Nov 4, 2023 - Python
[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
science natural-language-processing resource instructions molecule dataset protein generation llama datasets biomedical instruction instruction-following large-language-models ai-for-science mol-instruction iclr2024
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Oct 28, 2024 - Python
Docker Engine clustering using "Swarm Mode" and Ansible
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Apr 11, 2022 - Python
torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inverse design and representation learning.
deep-learning molecule representation-learning graph-neural-networks property-prediction inverse-design
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Jul 17, 2025 - Python
A Javascript cheminformatics toolkit.
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Jul 5, 2025 - JavaScript
Created by John Dewey
Released February 21, 2017
Latest release about 1 month ago
- Followers
- 28 followers
- Repository
- ansible/molecule
- Website
- github.com/topics/molecule
- Wikipedia
- Wikipedia