molecule-actionGitHub Action for running molecule as part of your workflows!
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Dgl LifesciPython package for graph neural networks in chemistry and biology
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development-environmentA development environment for Java, Python, Node.js and Go built using Vagrant
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chemiscopeAn interactive structure/property explorer for materials and molecules
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molecule-demoMolecule for Ansible Role Testing Demonstration for AnsibleFest 2017
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ThermoThermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
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Ansible DockerswarmDocker Engine clustering using "Swarm Mode" and Ansible
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ChemozartWeb-based 3D molecule editor and visualizer with molecular mechanics calculators.
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panel-chemistry🧪📈 🐍. 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.
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ansible-haproxyAnsible HAproxy role for Unified OpenStack Installer and others.
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MolDQN-pytorchA PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
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MoleculekitMoleculeKit: Your favorite molecule manipulation kit
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MolecularGraph.jlGraph-based molecule modeling toolkit for cheminformatics
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BiopandasWorking with molecular structures in pandas DataFrames
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MoleculeMolecule aids in the development and testing of Ansible roles
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Version3-1Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word
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RmsdCalculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
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Version3Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word
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ansible-kafkaAnsible role for installing and configuring Apache Kafka on RedHat and Debian platforms.
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Kekule.jsA Javascript cheminformatics toolkit.
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blasePython module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.
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chempropFast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
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VSCoding-SequenceVSCode Extension for interactively visualising protein structure data in the editor
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Ansible TelegrafInstalling and configuring Telegraf via Ansible for RedHat/Debian/Ubuntu/Windows/Suse.
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cellblenderCreate, Simulate, Visualize, and Analyze Realistic 3D Cell Models
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apbcssAPB CSS - Atomic Parts Base CSS -
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molecule-podmanMolecule Podman Driver allows use of podman as backend for testing.
Stars: ✭ 48 (+4.35%)
xyz2graphConvert an xyz file into a molecular graph and create a 3D visualisation of the graph.
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MoleculeJSA library for creating fast and reactive Custom Elements
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molecule-dockerMolecule Docker Driver allows molecule users to test Ansible code using docker containers.
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molgwAccurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
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