Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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Jul 30, 2020 - C++
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chemistry
Here are 825 public repositories matching this topic...
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
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Jul 30, 2020 - Python
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
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Jul 14, 2020 - C++
Message Passing Neural Networks for Molecule Property Prediction
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Jul 30, 2020 - Python
A curated list of Python packages related to chemistry
chemistry
simulation
molecular-dynamics
computational-chemistry
quantum-chemistry
python-chemistry
atomistic-simulations
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Jul 16, 2020
The Chemistry Development Kit
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Jul 30, 2020 - Java
A C++ library for efficient tensor network calculations
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Jul 17, 2020 - C++
Thermodynamics, phase equilibria, transport properties and chemical database 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
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Jul 27, 2020 - Python
Tensorflow + Molecules = TensorMol
machine-learning
neural-network
chemistry
simulation
tensorflow
monte-carlo
molecular-dynamics
molecular-simulation
force-field
molecules
meta-dynamics
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Mar 30, 2018 - Python
python
chemistry
chemical-reaction-model
chemical-kinetics
physical-chemistry
chemical-formulas
speciation
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Jul 21, 2020 - Python
Ribbon diagrams of proteins in #golang.
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Nov 1, 2019 - Go
NWChem: Open Source High-Performance Computational Chemistry
chemistry
parallel-computing
density-functional-theory
nwchem
computational-chemistry
molecular-simulation
quantum-chemistry
hartree-fock
electronic-structure-calculations
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Jul 30, 2020 - Fortran
The chemistry library you were waiting for
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Dec 19, 2017 - Python
Python version of the amazing Reaction Mechanism Generator (RMG).
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Jul 30, 2020 - Python
Manipulating VASP files with Python.
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Jul 29, 2020 - Python
A curated list of Cheminformatics libraries and software.
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Jul 18, 2020
Python wrapper for the PubChem PUG REST API.
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Apr 18, 2020 - Python
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
visualization
open-source
opengl
chemistry
desktop
open-science
computational-chemistry
compchem
scientific-computing
avogadro
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Jul 6, 2020 - C++
A Javascript cheminformatics toolkit.
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Jul 21, 2020 - JavaScript
Official Python client for accessing ChEMBL API.
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May 23, 2020 - Python
ANI-1 neural net potential with python interface (ASE)
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Jun 5, 2020 - Python
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Jul 28, 2020 - HTML
Automatically extract chemical information from scientific documents
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Sep 8, 2017 - Python
Periodic elements data
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Oct 3, 2018 - JavaScript
Universal cheminformatics libraries, utilities and database search tools
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Jul 24, 2020 - C++
Notebook-integrated tools for molecular simulation and visualization
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Apr 2, 2018 - Python
An application based on Python and designed as a solution for geology related daily work.
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May 8, 2020 - Python
APBS - software for biomolecular electrostatics and solvation
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Jul 27, 2020
DWSIM - Open Source Chemical Process Simulator (5.x series)
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Apr 16, 2020 - Visual Basic .NET
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