Trending repositories for topic chemistry
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
LLM Agent that leverages cheminformatics tools to provide informed responses.
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
LLM Agent that leverages cheminformatics tools to provide informed responses.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
A curated list of Python packages related to chemistry
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
A library of free open source icons for science illustrations in biology and chemistry
Robust Molecular Structure Recognition with Image-to-Graph Generation
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
A python module for manipulating cartesian and internal coordinates.
Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Curated list of known efforts in materials informatics, i.e. in modern materials science
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
LLM Agent that leverages cheminformatics tools to provide informed responses.
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
A python module for manipulating cartesian and internal coordinates.
Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Robust Molecular Structure Recognition with Image-to-Graph Generation
Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over searching structure/activity relationships (SAR) derived from large...
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
The official JavaScript library for MathType, the leading formula editor and equation writer for the web by Wiris
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
A Python library of algorithms for the baseline correction of experimental data.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
A library of free open source icons for science illustrations in biology and chemistry
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
A curated list of Python packages related to chemistry
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
Curated list of known efforts in materials informatics, i.e. in modern materials science
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Robust Molecular Structure Recognition with Image-to-Graph Generation
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
A curated list of online chemical engineering education resources
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
LLM Agent that leverages cheminformatics tools to provide informed responses.
Downloads USPTO patents and finds molecules related to keyword queries
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
一个基于中国普通高中教科书的化学笔记项目🧪A chemistry note project based on Chinese high school textbooks
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Robust Molecular Structure Recognition with Image-to-Graph Generation
A collection of Nerual Network Models for chemistry
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
Matbench: Benchmarks for materials science property prediction
A curated list of online chemical engineering education resources
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"
LLM Agent that leverages cheminformatics tools to provide informed responses.
Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
A library of free open source icons for science illustrations in biology and chemistry
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A curated list of Python packages related to chemistry
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
A curated list of Cheminformatics libraries and software.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Curated list of known efforts in materials informatics, i.e. in modern materials science
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks
Scientific Computing for Chemists is a free text for teaching basic computing skills to chemists using Python, Jupyter notebooks, and the other Python packages. This text makes use of a variety of pac...
A collection of Nerual Network Models for chemistry
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
一个基于中国普通高中教科书的化学笔记项目🧪A chemistry note project based on Chinese high school textbooks
Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natural language to chemical modeling and property prediction
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
A collection of Nerual Network Models for chemistry
Self-contained, well-tested, well-documented Analytical Solutions of Quantum Mechanical Equations.
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Searching for structural similarities across billions of molecules in milliseconds
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
A Python software package for saddle point optimization and minimization of atomic systems.
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
datalab is a place to store experimental data and the connections between them.
Downloads USPTO patents and finds molecules related to keyword queries
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.