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chemistry github topics github skip to content navigation menu toggle navigation sign in appearance settings platform ai code creation github copilot write better code with ai github copilot app direct agents from issue to merge mcp registry new integrate external tools developer workflows actions automate any workflow codespaces instant dev environments issues plan and track work code review manage code changes code quality enforce quality at merge application security github advanced security find and fix vulnerabilities code security secure your code as you build secret protection stop leaks before they start explore why github documentation blog changelog marketplace view all features solutions by company size enterprises small and medium teams startups nonprofits by use case app modernization devsecops devops ci cd view all use cases by industry healthcare financial services manufacturing government view all industries view all solutions resources explore by topic ai software development devops security view all topics explore by type customer stories events webinars ebooks reports business insights github skills support services documentation customer support community forum trust center partners view all resources open source community github sponsors fund open source developers programs security lab maintainer community accelerator github stars archive program repositories topics trending collections enterprise enterprise solutions enterprise platform ai powered developer platform available add ons github advanced security enterprise grade security features copilot for business enterprise grade ai features premium support enterprise grade 24 7 support pricing search or jump to search code repositories users issues pull requests search clear search syntax tips provide feedback we read every piece of feedback and take your input very seriously include my email address so i can be contacted cancel submit feedback saved searches use saved searches to filter your results more quickly name query to see all available qualifiers see our documentation cancel create saved search sign in sign up appearance settings resetting focus you signed in with another tab or window reload to refresh your session you signed out in another tab or window reload to refresh your session you switched accounts on another tab or window reload to refresh your session dismiss alert message explore topics trending collections events github sponsors chemistry star chemistry is a branch of natural science that studies substances their structure properties and reactions when they combine or separate it plays a crucial role in understanding the composition of matter and its transformations chemistry can be divided into several sub disciplines including organic chemistry inorganic chemistry physical chemistry analytical chemistry and biochemistry these areas explore everything from the synthesis of new molecules to the chemical processes happening within living organisms here are 3 039 public repositories matching this topic language all filter by language all 3 039 python 1 023 jupyter notebook 287 javascript 268 html 216 c 137 typescript 133 java 85 rust 82 c 78 tex 45 sort most stars sort options most stars fewest stars most forks fewest forks recently updated least recently updated chemprop chemprop star 2 4k code issues pull requests discussions message passing neural networks for molecule property prediction machine learning chemistry neural networks drug discovery updated jul 16 2026 python duerrsimon bioicons star 1 7k code issues pull requests discussions a library of free open source icons for science illustrations in biology and chemistry science chemistry biology graphics illustration updated jul 21 2026 vue lmmentel awesome python chemistry star 1 4k code issues pull requests a curated list of python packages related to chemistry chemistry simulation molecular dynamics computational chemistry quantum chemistry python chemistry atomistic simulations updated sep 21 2025 openbabel openbabel star 1 4k code issues pull requests 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 jul 11 2026 c mims harvard tdc star 1 3k code issues pull requests discussions therapeutics commons tdc multimodal foundation for therapeutic science machine learning bioinformatics medicine deep learning chemistry cheminformatics biology artificial intelligence benchmarks drug discovery datasets precision medicine biotech biomedicine therapeutics updated jul 13 2025 jupyter notebook psi4 psi4 star 1 2k code issues pull requests open source quantum chemistry an electronic structure package in c driven by python python c plus plus chemistry physics computational chemistry quantum chemistry updated jul 15 2026 c hsiaoyi0504 awesome cheminformatics star 874 code issues pull requests a curated list of cheminformatics libraries and software awesome bioinformatics chemistry cheminformatics awesome list updated mar 15 2024 epam ketcher star 845 code issues pull requests discussions web based molecule sketcher chemistry cheminformatics helm molecule idt fasta smiles amino acids peptides cdx smarts amino acid sequence lifescience nucleotides cml molecule editor molfile nucleotide sequence cdxml mdl molfile updated jul 21 2026 typescript molecularai reinvent4 star 821 code issues pull requests discussions ai molecular design tool for de novo design scaffold hopping r group replacement linker design and molecule optimization reinforcement learning ai deep learning chemistry cheminformatics ml neural networks drug discovery transfer learning drug design denovo design molecule generation astrazeneca generative ai updated jun 22 2026 python astrazeneca chemicalx star 782 code issues pull requests 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 sep 11 2023 python calebbell thermo star 765 code issues pull requests discussions 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 jul 13 2026 python whitead dmol book star 746 code issues pull requests deep learning for molecules and materials book deep learning chemistry materials informatics updated feb 21 2026 jupyter notebook chainer chainer chemistry star 702 code issues pull requests chainer chemistry a library for deep learning in biology and chemistry python deep learning neural network chainer chemistry biology graph convolutional networks updated apr 20 2023 python janosh diagrams sponsor star 663 code issues pull requests diagrams of concepts in physics chemistry ml machine learning latex chemistry physics scientific visualization tikz tikz gallery typst cetz updated jul 16 2026 typst openchemistry avogadrolibs sponsor star 659 code issues pull requests 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 cross platform chemistry desktop open science computational chemistry compchem scientific computing hacktoberfest avogadro qt6 openchemistry updated jul 22 2026 c ad si woxi sponsor star 657 code issues pull requests wolfram language mathematica reimplementation in rust wolfram oxidized visualization science engineering calculus algebra math chemistry notebook astronomy geometry physics mathematics mathematica wolfram alpha wolfram cas symbolic arithmetic symbolic computation wolfram language updated jul 21 2026 rust bjodah chempy sponsor star 653 code issues pull requests a package useful for chemistry written in python python chemistry chemical reaction model chemical kinetics physical chemistry chemical formulas speciation updated may 11 2026 python nwchemgit nwchem star 614 code issues pull requests discussions 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 jul 21 2026 fortran reymond group smilesdrawer star 597 code issues pull requests a small highly performant javascript component for parsing and drawing smiles strings released under the mit license science chemistry biology data visualization javascript library updated jul 21 2026 javascript cdk cdk star 593 code 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