#

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 855 public repositories matching this topic...

cloudalchemy / ansible-prometheus

Deploy Prometheus monitoring system

ansible monitoring molecule prometheus tox metrics-gathering

Updated Mar 6, 2023
Jinja

MolecularNodes

BradyAJohnston / MolecularNodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

blender proteins structural-biology pdb protein-data-bank protein-structure visualisation molecule protein biochemistry blender-addon molecular-modeling sciart protein-visualization geometry-nodes

Updated May 2, 2024
Python

awslabs / dgl-lifesci

Python package for graph neural networks in chemistry and biology

bioinformatics deep-learning cheminformatics molecule drug-discovery geometric-deep-learning graph-neural-networks dgl

Updated Nov 1, 2023
Python

BioPandas / biopandas

Working with molecular structures in pandas DataFrames

bioinformatics pdb molecular-structures pandas-dataframe protein-structure molecule computational-biology drug-discovery molecules mol2 pdb-files

Updated Sep 19, 2023
Python

CalebBell / thermo

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

Updated Nov 15, 2023
Python

cloudalchemy / ansible-node-exporter

Provision basic metrics exporter for prometheus monitoring tool

ansible metrics molecule prometheus-exporter collector tox metrics-gathering

Updated Mar 6, 2023
Python

cloudalchemy / ansible-grafana

Platform for analytics and monitoring

ansible monitoring analytics grafana molecule tox metrics-visualization

Updated May 31, 2023
Jinja

charnley / rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

pdb structure molecule assignment alignment atoms reordering xyz rmsd kabsch

Updated Jan 31, 2024
Python

junxia97 / awesome-pretrain-on-molecules

[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

Updated Jun 17, 2023

datamol-io / datamol

Molecular Processing Made Easy.

python cheminformatics molecule drug-discovery rdkit drug-design molecules medicinal-chemistry

Updated Feb 5, 2024
Python

vscode-ansible

ansible / vscode-ansible

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

Updated May 2, 2024
TypeScript

MinkaiXu / GeoDiff

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

Updated May 17, 2023
Python

lambdacasserole / avogadrio

Worship your favorite molecule by setting it as your wallpaper.

api wallpaper php molecule chemical

Updated Dec 11, 2022
JavaScript

atosatto / ansible-dockerswarm

Docker Engine clustering using "Swarm Mode" and Ansible

docker ansible docker-swarm molecule swarm-mode

Updated Apr 11, 2022
Python

partridgejiang / Kekule.js

A Javascript cheminformatics toolkit.

javascript chemistry cheminformatics molecule

Updated Mar 10, 2024
JavaScript

yuyangw / MolCLR

Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.

deep-learning molecule pytorch graph-neural-networks self-supervised-learning pytorch-geometric

Updated Nov 4, 2023
Python

Transformer-M

lsj2408 / Transformer-M

[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)

molecule transformer molecular-modeling graph-neural-network graph-transformer general-purpose-molecular-model

Updated Mar 31, 2023
Python

robertdebock / ansible-role-bootstrap

Prepare your system to be managed by Ansible.

python bootstrap ansible system playbook molecule sudo tox

Updated May 2, 2024

Acellera / moleculekit

MoleculeKit: Your favorite molecule manipulation kit

machine-learning proteins molecule molecular-simulation drug-discovery molecular-modeling

Updated Apr 19, 2024
Python

mojaie / MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics

chemistry graph cheminformatics toolkit julia molecule julia-language mcs molecular-modeling

Updated Apr 8, 2024
Julia

Created by John Dewey

Released February 21, 2017

Latest release 24 days ago

Followers: 28 followers
Repository: ansible/molecule
Website: molecule.readthedocs.io
Wikipedia: Wikipedia