chemistry

There are 171 repositories under chemistry topic.

chemprop / chemprop
Message Passing Neural Networks for Molecule Property Prediction
chemistry drug-discovery machine-learning neural-networks
Language:Python 1572
duerrsimon / bioicons
A library of free open source icons for science illustrations in biology and chemistry
illustration science biology chemistry graphics
Language:Vue 1191
lmmentel / awesome-python-chemistry
A curated list of Python packages related to chemistry
chemistry quantum-chemistry python-chemistry molecular-dynamics simulation computational-chemistry atomistic-simulations
1031
openbabel / openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
c-plus-plus chemical-data chemical-toolbox cheminformatics chemistry
Language:C++ 1001
mims-harvard / TDC
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
machine-learning therapeutics drug-discovery datasets biology chemistry biomedicine bioinformatics cheminformatics deep-learning benchmarks artificial-intelligence precision-medicine medicine biotech
Language:Jupyter Notebook 933
psi4 / psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
quantum-chemistry c-plus-plus python computational-chemistry chemistry physics
Language:C++ 925
chemicalx
AstraZeneca / chemicalx
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
biology chemistry deep-chemistry deep-learning drug drug-discovery drug-interaction drug-pair geometric-deep-learning geometry graph-neural-network machine-learning pharma polypharmacy pytorch smiles smiles-strings torch torchdrug
Language:Python 699
hsiaoyi0504 / awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
awesome awesome-list bioinformatics cheminformatics chemistry
642
chainer / chainer-chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
deep-learning chemistry neural-network biology chainer python graph-convolutional-networks
Language:Python 612
CalebBell / thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
thermodynamics chemistry cheminformatics chemical-engineering mechanical-engineering viscosity density heat-capacity thermal-conductivity surface-tension combustion environmental-engineering solubility vapor-pressure equation-of-state molecule process-simulation physics
Language:Python 591
whitead / dmol-book
Deep learning for molecules and materials book
deep-learning chemistry materials-informatics
Language:Jupyter Notebook 582
bjodah / chempy
⚗ A package useful for chemistry written in Python
chemistry physical-chemistry chemical-kinetics chemical-formulas chemical-reaction-model python speciation
Language:Python 518
cdk / cdk
The Chemistry Development Kit
bioinformatics blueobelisk cheminformatics chemistry code4lib java
Language:Java 469
nwchemgit / nwchem
NWChem: Open Source High-Performance Computational Chemistry
computational-chemistry parallel-computing electronic-structure-calculations molecular-simulation density-functional-theory nwchem chemistry hartree-fock quantum-chemistry
Language:Fortran 467
avogadrolibs
OpenChemistry / avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
avogadro chemistry compchem computational-chemistry cross-platform desktop hacktoberfest open-science open-source openchemistry opengl qt5 scientific-computing visualization
Language:C++ 411
reymond-group / smilesDrawer
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
biology chemistry data-visualization javascript-library science
Language:JavaScript 402
evrimagaci / periodum
Periodum: An Interactive, Open-Source Periodic Table!
science chemistry evrimagaci periodic-table interactive vue vuejs
Language:Vue 374
ReactionMechanismGenerator / RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
chemistry chemistry-discovery kinetics python reactions thermodynamics
Language:Python 369
ITensor / ITensor
A C++ library for efficient tensor network calculations
tensors physics chemistry tensor-decomposition
Language:C++ 361
mcs07 / PubChemPy
Python wrapper for the PubChem PUG REST API.
cheminformatics chemistry pubchem python
Language:Python 361
chembl / chembl_webresource_client
Official Python client for accessing ChEMBL API
python rest-client rest chemistry cheminformatics chemoinformatics chembl
Language:Python 352
dewberryants / asciiMol
Curses based ASCII molecule viewer for terminals.
ascii cheminformatics chemistry molecules visualization
Language:Python 350
tilde-lab / awesome-materials-informatics
Curated list of known efforts in materials informatics = modern materials science
awesome-list awesome materials materials-science materials-informatics materials-platform materials-discoveries ab-initio crystallography crystal-structure phase-diagrams phase-diagram materials-design materials-data computational-materials materials-genome data-science chemistry atomistic-simulations computational-materials-engineering
342
DSPsleeporg / smiles-transformer
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
deep-learning cheminformatics python transformer chemistry pytorch
Language:Jupyter Notebook 288
mcs07 / ChemDataExtractor
Automatically extract chemical information from scientific documents
information-extraction python chemistry text-mining natural-language-processing nlp
Language:Python 283
epam / Indigo
Universal cheminformatics toolkit, utilities and database search tools
bingo cheminformatics chemistry dotnet inchi indigo java microsoft-sql-server molfile oracle postgresql python smarts smiles webassembly
Language:C++ 280
lightdock
lightdock / lightdock
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
protein protein-structure protein-protein-interaction protein-docking swarm-intelligence glowworm-swarm-optimization protein-dna-interactions peptides dna docking artificial-intelligence protein-design proteomics structural-biology structural-bioinformatics bioinformatics bioinformatics-tool chemistry molecular-biology molecular-structures
Language:Python 278
jparkhill / TensorMol
Tensorflow + Molecules = TensorMol
tensorflow molecules neural-network chemistry molecular-dynamics molecular-simulation simulation force-field monte-carlo meta-dynamics machine-learning
Language:Python 269
rxn4chemistry / rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
chemistry reactions rxn atom-mapping smiles transformer
Language:Python 266
PytLab / VASPy
Manipulating VASP files with Python.
vasp data-processing data-visualization chemistry catalysis-informatics computational-chemistry
Language:Python 261
baotlake / periodic-table-pro
元素周期表Pro，高颜值化学必备小程序，提供全面的元素属性、图片和百科知识等
weapp app chemistry miniapp next pwa taro webapp website wechat
Language:TypeScript 257
partridgejiang / Kekule.js
A Javascript cheminformatics toolkit.
cheminformatics molecule chemistry javascript
Language:JavaScript 244
fogleman / ribbon
Ribbon diagrams of proteins in #golang.
3d biochemistry chemistry go protein protein-data-bank
Language:Go 243
stk
lukasturcani / stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
cheminformatics chemistry computational-chemistry computational-science materials-design materials-discoveries materials-science materials-screening molecular-evolution molecular-modeling molecular-structures reactions
Language:Python 237
GeoPyTool / GeoPyTool
An application based on Python and designed as a solution for geology related daily work.
chemistry cugb geochemistry geology python sedim sedimentary structual
Language:Python 236
gcorso / torsional-diffusion
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
chemistry conformer-generator equivariance geometry machine-learning molecules torsion-angles neurips-2022
Language:Python 235