#

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 770 public repositories matching this topic...

cloudalchemy / ansible-prometheus

Deploy Prometheus monitoring system

ansible monitoring molecule prometheus tox metrics-gathering

Updated Jan 31, 2023
Jinja

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 Jan 29, 2023
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 Jan 11, 2023
Python

cloudalchemy / ansible-node-exporter

Provision basic metrics exporter for prometheus monitoring tool

ansible metrics molecule prometheus-exporter collector tox metrics-gathering

Updated Jan 31, 2023
Python

cloudalchemy / ansible-grafana

Platform for analytics and monitoring

ansible monitoring analytics grafana molecule tox metrics-visualization

Updated Jan 31, 2023
HTML

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 28, 2022
Python

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 6, 2023
Python

lambdacasserole / avogadrio

Worship your favorite molecule by setting it as your wallpaper.

api wallpaper php molecule chemical

Updated Dec 11, 2022
JavaScript

datamol-org / datamol

Molecular Manipulation Made Easy.

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

Updated Jan 12, 2023
Python

atosatto / ansible-dockerswarm

Docker Engine clustering using "Swarm Mode" and Ansible

docker ansible docker-swarm molecule swarm-mode

Updated Apr 11, 2022
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-devtools

Updated Jan 27, 2023
TypeScript

partridgejiang / Kekule.js

A Javascript cheminformatics toolkit.

javascript chemistry cheminformatics molecule

Updated Jan 23, 2023
JavaScript

robertdebock / ansible-role-bootstrap

Sponsor

Prepare your system to be managed by Ansible.

python bootstrap ansible playbook molecule sudo tox hacktoberfest

Updated Jan 27, 2023

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 4, 2022
Python

junxia97 / awesome-pretrain-on-molecules

A curated list of resources for pre-training on (molecular) graphs.

awesome molecule survey drug-discovery transfer-learning pretrained-models gnns finetuning self-supervised-learning graph-representation-learning molecular-representation-learning

Updated Jan 29, 2023

mojaie / MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics

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

Updated Feb 1, 2023
Julia

molecule-vagrant

ansible-community / molecule-vagrant

🚧 Moved to molecule-plugins

ansible vagrant molecule hashicorp hacktoberfest molecule-driver

Updated Jan 6, 2023
Python

cloudalchemy / ansible-alertmanager

Deploy Prometheus Alertmanager service

ansible alerting molecule prometheus tox alertmanager prometheus-alertmanager

Updated Jan 31, 2023
Jinja

Acellera / moleculekit

MoleculeKit: Your favorite molecule manipulation kit

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

Updated Dec 23, 2022
Python

tsudalab / ChemTS

Molecule Design using Monte Carlo Tree Search with Neural Rollout

Updated Jan 25, 2019
Python

Created by John Dewey

Released February 21, 2017

Repository: ansible/molecule
Website: molecule.readthedocs.io
Wikipedia: Wikipedia