Top 58 molecule open source projects

Worship your favorite molecule by setting it as your wallpaper.

Docker Engine clustering using "Swarm Mode" and Ansible

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

Python package for graph neural networks in chemistry and biology

A Javascript cheminformatics toolkit.

Web-based 3D molecule editor and visualizer with molecular mechanics calculators.

Prepare your system to be managed by Ansible.

Deploy Prometheus Alertmanager service

Installing and configuring Telegraf via Ansible for RedHat/Debian/Ubuntu/Windows/Suse.

Example project showing how to test Ansible roles with Molecule using Testinfra and a multiscenario approach with Docker, Vagrant & AWS EC2 as infrastructure providers

Molecule Vangrant Driver

MoleculeKit: Your favorite molecule manipulation kit

Example ansible role for multiple OS with Windows support 😊. Can be tested in molecule.

The skeleton to create new ansible roles.

Deploy Prometheus monitoring system

Platform for analytics and monitoring

Working with molecular structures in pandas DataFrames

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Provision basic metrics exporter for prometheus monitoring tool

Install and configure rsyslog on your system.

Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word

Install and configure logrotate on your system.

Install and configure tomcat on your system.

GitHub Action for running molecule as part of your workflows!

Ansible role for installing and configuring Apache Kafka on RedHat and Debian platforms.

Provision fluentd log collector

Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.

3D molecular visualization React component using 3Dmol.js

VSCode Extension for interactively visualising protein structure data in the editor

Installing and maintaining the ossec-server for RedHat/Debian/Ubuntu.

An interactive structure/property explorer for materials and molecules

Molecule OpenStack Driver

Ansible provisioning of CoreDNS

Ansible HAproxy role for Unified OpenStack Installer and others.

Install and configure dsvpn on your system.

Molecule for Ansible Role Testing Demonstration for AnsibleFest 2017

APB CSS - Atomic Parts Base CSS -

Install and configure dns on your system.

Molecule Hetzner Cloud driver 💀

Graph-based molecule modeling toolkit for cheminformatics

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

Role to install tinc in a star/ring topology (w/ leaf/spine) (based on your variables)

Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015

molecule-ec2

Blackbox prober exporter

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word

🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.

Collection of data sets of molecules for a validation of properties inference

🧪 Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)

Molecule LibVirt Provider

Install and configure fail2ban on your system.

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

A development environment for Java, Python, Node.js and Go built using Vagrant

Create, Simulate, Visualize, and Analyze Realistic 3D Cell Models

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

A library for creating fast and reactive Custom Elements

Provision SNMP metrics exporter for prometheus monitoring