Version3-1Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word
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Mutual labels: chemistry, molecule
MolDQN-pytorchA PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
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Kekule.jsA Javascript cheminformatics toolkit.
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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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Mutual labels: chemistry, molecule
xyz2graphConvert an xyz file into a molecular graph and create a 3D visualisation of the graph.
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Version3Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word
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Mutual labels: chemistry, molecule
chempropFast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
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Mutual labels: chemistry, molecule
MolecularGraph.jlGraph-based molecule modeling toolkit for cheminformatics
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ThermoThermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
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OrthopyOrthogonal polynomials in all shapes and sizes.
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Mutual labels: chemistry
StkA Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
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Mutual labels: chemistry
Molecule VagrantMolecule Vangrant Driver
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MolvsMolecule Validation and Standardization
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Mutual labels: chemistry
Ansible Role BootstrapPrepare your system to be managed by Ansible.
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Molecule Ansible Docker AwsExample project showing how to test Ansible roles with Molecule using Testinfra and a multiscenario approach with Docker, Vagrant & AWS EC2 as infrastructure providers
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Mutual labels: molecule
Molecular Design ToolkitNotebook-integrated tools for molecular simulation and visualization
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MoleculekitMoleculeKit: Your favorite molecule manipulation kit
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CirpyPython wrapper for the NCI Chemical Identifier Resolver (CIR)
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Elements⚛⚗ A desktop App which displays the periodic table
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Dwsim5DWSIM - Open Source Chemical Process Simulator (5.x series)
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