Trending repositories for topic chemistry
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages incl...
Universal cheminformatics toolkit, utilities and database search tools
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
A curated list of Cheminformatics libraries and software.
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.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages incl...
Universal cheminformatics toolkit, utilities and database search tools
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
A curated list of Cheminformatics libraries and software.
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 library of free open source icons for science illustrations in biology and chemistry
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages incl...
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
A curated list of Cheminformatics libraries and software.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
An interactive Periodic Table of Elements app for the console
A collection of Nerual Network Models for chemistry
Interactive browser visualizations for materials science: periodic tables, 3d crystal structures, Bohr atoms, nuclei, heatmaps, scatter plots.
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.
Universal cheminformatics toolkit, utilities and database search tools
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
An interactive Periodic Table of Elements app for the console
A collection of Nerual Network Models for chemistry
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages incl...
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
Interactive browser visualizations for materials science: periodic tables, 3d crystal structures, Bohr atoms, nuclei, heatmaps, scatter plots.
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.
A curated list of Cheminformatics libraries and software.
A library of free open source icons for science illustrations in biology and chemistry
Universal cheminformatics toolkit, utilities and database search tools
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
A curated list of Python packages related to chemistry
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A library of free open source icons for science illustrations in biology and chemistry
A curated list of Python packages related to chemistry
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
A curated list of Cheminformatics libraries and software.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
Universal cheminformatics toolkit, utilities and database search tools
A collection of Nerual Network Models for chemistry
An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
A collection of Nerual Network Models for chemistry
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
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
Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks
The official JavaScript library for MathType, the leading formula editor and equation writer for the web by Wiris
datalab is a place to store experimental data and the connections between them.
A Python library of algorithms for the baseline correction of experimental data.
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.
Tools developed for running end-to-end chemistry workflows on quantum computers and simulators.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"
An interactive Periodic Table of Elements app for the console
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.
An interactive Periodic Table of Elements app for the console!
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
A curated list of Python packages related to chemistry
An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
A curated list of Cheminformatics libraries and software.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
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.
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks
An interactive Periodic Table of Elements app for the console!
A collection of Nerual Network Models for chemistry
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks
datalab is a place to store experimental data and the connections between them.
A curated list of online chemical engineering education resources
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
Robust Molecular Structure Recognition with Image-to-Graph Generation
Downloads USPTO patents and finds molecules related to keyword queries
A Python software package for saddle point optimization and minimization of atomic systems.
An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.
Interactive browser visualizations for materials science: periodic tables, 3d crystal structures, Bohr atoms, nuclei, heatmaps, scatter plots.
SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python