chemistry

There are 181 repositories under chemistry topic.

chemprop / chemprop
Message Passing Neural Networks for Molecule Property Prediction
machine-learning chemistry neural-networks drug-discovery
Language:Python 2087
duerrsimon / bioicons
A library of free open source icons for science illustrations in biology and chemistry
illustration science biology chemistry graphics
Language:Vue 1526
lmmentel / awesome-python-chemistry
A curated list of Python packages related to chemistry
atomistic-simulations chemistry computational-chemistry molecular-dynamics python-chemistry quantum-chemistry simulation
1278
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++ 1222
mims-harvard / TDC
Therapeutics Commons (TDC): Multimodal 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 1148
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++ 1087
hsiaoyi0504 / awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
awesome awesome-list bioinformatics cheminformatics chemistry
772
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 748
CalebBell / thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
chemical-engineering cheminformatics chemistry combustion density environmental-engineering equation-of-state heat-capacity mechanical-engineering molecule physics process-simulation solubility surface-tension thermal-conductivity thermodynamics vapor-pressure viscosity
Language:Python 701
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 676
whitead / dmol-book
Deep learning for molecules and materials book
chemistry deep-learning materials-informatics
Language:Jupyter Notebook 671
bjodah / chempy
⚗ A package useful for chemistry written in Python
chemistry physical-chemistry chemical-kinetics chemical-formulas chemical-reaction-model python speciation
Language:Python 606
MolecularAI / REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
ai cheminformatics chemistry denovo-design generative-ai ml molecule-generation astrazeneca deep-learning neural-networks reinforcement-learning transfer-learning drug-design drug-discovery
Language:Python 565
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 564
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.
chemistry scientific-computing open-source open-science opengl visualization desktop compchem avogadro computational-chemistry openchemistry hacktoberfest cross-platform qt5
Language:C++ 555
cdk / cdk
The Chemistry Development Kit
bioinformatics blueobelisk cheminformatics chemistry code4lib java
Language:Java 550
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 476
tilde-lab / awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
ab-initio atomistic-simulations awesome awesome-list chemistry computational-materials computational-materials-engineering crystal-structure crystallography data-science materials materials-data materials-design materials-discoveries materials-genome materials-informatics materials-platform materials-science phase-diagram phase-diagrams
461
mcs07 / PubChemPy
Python wrapper for the PubChem PUG REST API.
python cheminformatics pubchem chemistry
Language:Python 458
ReactionMechanismGenerator / RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
chemistry chemistry-discovery kinetics python reactions thermodynamics
Language:Python 441
chembl / chembl_webresource_client
Official Python client for accessing ChEMBL API
python rest-client rest chemistry cheminformatics chemoinformatics chembl
Language:Python 417
evrimagaci / periodum
Periodum: An Interactive, Open-Source Periodic Table!
chemistry evrimagaci interactive periodic-table science vue vuejs
Language:Vue 404
ITensor / ITensor
A C++ library for efficient tensor network calculations
tensors physics chemistry tensor-decomposition
Language:C++ 382
dewberryants / asciiMol
Curses based ASCII molecule viewer for terminals.
chemistry cheminformatics molecules visualization ascii
Language:Python 378
epam / Indigo
Universal cheminformatics toolkit, utilities and database search tools
indigo bingo cheminformatics chemistry python dotnet postgresql webassembly java molfile smiles inchi smarts drug-discovery molecule-visualization
Language:C++ 363
janosh / diagrams
Diagrams of concepts in physics/chemistry/ML
cetz chemistry latex machine-learning physics scientific-visualization tikz tikz-gallery typst
Language:Typst 362
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 354
DSPsleeporg / smiles-transformer
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
cheminformatics chemistry deep-learning python pytorch transformer
Language:Jupyter Notebook 330
mcs07 / ChemDataExtractor
Automatically extract chemical information from scientific documents
chemistry information-extraction natural-language-processing nlp python text-mining
Language:Python 322
kjappelbaum / awesome-chemistry-datasets
overview of datasets for ML in chemistry
ai awesome chemistry data hacktoberfest machine-learning molecules
314
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 308
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 304
PytLab / VASPy
Manipulating VASP files with Python.
catalysis-informatics chemistry computational-chemistry data-processing data-visualization vasp
Language:Python 281
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 274
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 268
GeoPyTool / GeoPyTool
An application based on Python and designed as a solution for geology related daily work.
geology python chemistry structual geochemistry sedim sedimentary cugb
Language:Python 268