chemistry

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Here are 1,453 public repositories matching this topic...

chemprop / chemprop

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Message Passing Neural Networks for Molecule Property Prediction

machine-learning chemistry neural-networks drug-discovery

Updated Aug 10, 2022
Python

psi4 / psi4

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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

python c-plus-plus chemistry physics computational-chemistry quantum-chemistry

Updated Aug 19, 2022
C++

duerrsimon / bioicons

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A library of free open source icons for science illustrations in biology and chemistry

science chemistry biology graphics illustration

Updated May 21, 2022
Vue

openbabel / openbabel

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Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

c-plus-plus chemistry cheminformatics chemical-data chemical-toolbox

Updated Aug 17, 2022
C++

lmmentel / awesome-python-chemistry

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A curated list of Python packages related to chemistry

chemistry simulation molecular-dynamics computational-chemistry quantum-chemistry python-chemistry atomistic-simulations

Updated Aug 6, 2022

mims-harvard / TDC

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Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development

machine-learning bioinformatics deep-learning chemistry cheminformatics biology benchmarks drug-discovery datasets biomedicine therapeutics

Updated Aug 20, 2022
Jupyter Notebook

AstraZeneca / chemicalx

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A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

machine-learning deep-learning chemistry geometry biology torch pytorch drug-discovery drug smiles pharma geometric-deep-learning graph-neural-network drug-interaction polypharmacy smiles-strings deep-chemistry drug-pair torchdrug

Updated Mar 29, 2022
Python

chainer / chainer-chemistry

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Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

python deep-learning neural-network chainer chemistry biology graph-convolutional-networks

Updated Oct 23, 2020
Python

hsiaoyi0504 / awesome-cheminformatics

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A curated list of Cheminformatics libraries and software.

awesome bioinformatics chemistry cheminformatics awesome-list

Updated Jun 21, 2022

CalebBell / thermo

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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 Aug 20, 2022
Python

whitead / dmol-book

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Deep learning for molecules and materials book

deep-learning chemistry materials-informatics

Updated Aug 18, 2022
Jupyter Notebook

bjodah / chempy

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⚗ A package useful for chemistry written in Python

python chemistry chemical-reaction-model chemical-kinetics physical-chemistry chemical-formulas speciation

Updated Jun 30, 2022
Python

cdk / cdk

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The Chemistry Development Kit

java bioinformatics chemistry cheminformatics code4lib blueobelisk

Updated Jul 13, 2022
Java

evrimagaci / periodum

Sponsor

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Periodum: An Interactive, Open-Source Periodic Table!

science vuejs vue chemistry interactive periodic-table evrimagaci

Updated Jul 13, 2022
Vue

nwchemgit / nwchem

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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

Updated Aug 20, 2022
Fortran

dewberryants / asciiMol

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Curses based ASCII molecule viewer for linux terminals.

visualization chemistry cheminformatics ascii molecules

Updated May 31, 2022
Python

ITensor / ITensor

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A C++ library for efficient tensor network calculations

chemistry physics tensors tensor-decomposition

Updated May 25, 2022
C++

chembl / chembl_webresource_client

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Official Python client for accessing ChEMBL API

python rest chemistry cheminformatics chemoinformatics rest-client chembl

Updated May 13, 2022
Python

ReactionMechanismGenerator / RMG-Py

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Python version of the amazing Reaction Mechanism Generator (RMG).

python chemistry reactions thermodynamics kinetics chemistry-discovery

Updated Aug 19, 2022
Python

mcs07 / PubChemPy

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Python wrapper for the PubChem PUG REST API.

python chemistry cheminformatics pubchem

Updated Jan 10, 2022
Python

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