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712 search results found

Deepchem ⭐ 4,876

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Weight Loss ⭐ 3,307

Machine Learning meets ketosis: how to effectively lose weight

Chemprop ⭐ 1,405

Message Passing Neural Networks for Molecule Property Prediction

Pyscf ⭐ 1,061

Python module for quantum chemistry

Bioicons ⭐ 1,055

A library of free open source icons for science illustrations in biology and chemistry

Awesome Python Chemistry ⭐ 971

A curated list of Python packages related to chemistry

🍓CaoMei Icon - Designed for developers and creatros http://chuangzaoshi.com/icon/

Openbabel ⭐ 927

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Pythonidae ⭐ 810

Curated decibans of scientific programming resources in Python.

Quantum chemistry and solid state physics software package

Chemicalx ⭐ 657

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

Chainer Chemistry ⭐ 609

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

Qiskit Aqua ⭐ 553

Quantum Algorithms & Applications (**DEPRECATED** since April 2021 - see readme for more info)

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Dmol Book ⭐ 507

Deep learning for molecules and materials book

Awesome Cheminformatics ⭐ 473

A curated list of Cheminformatics libraries and software.

⚗ A package useful for chemistry written in Python

Quantum ⭐ 456

The Chemistry Development Kit

Openchem ⭐ 450

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

NWChem: Open Source High-Performance Computational Chemistry

Avogadrolibs ⭐ 408

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Smilesdrawer ⭐ 371

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

Python version of the amazing Reaction Mechanism Generator (RMG).

Periodum ⭐ 347

Periodum: An Interactive, Open-Source Periodic Table!

Itensor ⭐ 347

A C++ library for efficient tensor network calculations

Asciimol ⭐ 341

Curses based ASCII molecule viewer for terminals.

Pubchempy ⭐ 315

Python wrapper for the PubChem PUG REST API.

Awesome Materials Informatics ⭐ 310

Curated list of known efforts in materials informatics = modern materials science

Psi4numpy ⭐ 306

Combining Psi4 and Numpy for education and development.

Chembl_webresource_client ⭐ 303

Official Python client for accessing ChEMBL API

Parsers and algorithms for computational chemistry logfiles

Avogadro ⭐ 283

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Guacamol ⭐ 265

Benchmarks for generative chemistry

Universal cheminformatics toolkit, utilities and database search tools

Research using Cirq!

Kekule.js ⭐ 240

A Javascript cheminformatics toolkit.

Bert Loves Chemistry ⭐ 240

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

Lightdock ⭐ 234

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

Programmingprojects ⭐ 229

C++ Programming Tutorial in Chemistry

Manipulating VASP files with Python.

Rxnmapper ⭐ 215

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/eabe

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models

Geopytool ⭐ 212

An application based on Python and designed as a solution for geology related daily work.

Periodic Table Cli ⭐ 209

An interactive Periodic Table of Elements app for the console!

Ribbon diagrams of proteins in #golang.

Tensormol ⭐ 190

Tensorflow + Molecules = TensorMol

Moleculartransformer ⭐ 190

Mendeleev ⭐ 184

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

Torsional Diffusion ⭐ 183

Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)

Orthopy ⭐ 181

📐 Orthogonal polynomials in all shapes and sizes.

OPEM (Open Source PEM Fuel Cell Simulation Tool)

Moleculargraph.jl ⭐ 177

Graph-based molecule modeling toolkit for cheminformatics

n2p2 - A Neural Network Potential Package

Packmol ⭐ 174

Packmol - Initial configurations for molecular dynamics simulations

Chemlab ⭐ 173

The chemistry library you were waiting for

Avogadroapp ⭐ 166

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Gptchem ⭐ 162

Ord Data ⭐ 155

Official data repository for the Open Reaction Database

Smiles Transformer ⭐ 154

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Chemics ⭐ 151

A Python package for chemical engineering

Pytorch differentiable molecular dynamics

Reinvent4 ⭐ 150

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Awesome Chemistry Datasets ⭐ 150

overview of datasets for ML in chemistry

Chemfiles ⭐ 150

Library for reading and writing chemistry files

Scicompforchemists ⭐ 149

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 including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

Scaffoldgraph ⭐ 148

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

Rxn4chemistry ⭐ 147

Python wrapper for the IBM RXN for Chemistry API

Dl4moleculargraph ⭐ 146

Literature of deep learning for graphs in Chemistry and Biology

Software Development ⭐ 145

A primer on software development best practices for computational chemistry

Elements ⭐ 144

⚛⚗ A desktop App which displays the periodic table

Qcengine ⭐ 141

Quantum chemistry program executor and IO standardizer (QCSchema).

Cando chemistry language

Pyquante2 ⭐ 139

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

Cloud Pipeline ⭐ 137

Cloud agnostic genomics analysis, scientific computation and storage platform

Basis_set_exchange ⭐ 133

A repository for quantum chemistry basis sets

Molecular Design Toolkit ⭐ 131

Notebook-integrated tools for molecular simulation and visualization

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

Ase_ani ⭐ 126

ANI-1 neural net potential with python interface (ASE)

Qcelemental ⭐ 126

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Molecular dynamics simulation software

QUICK: A GPU-enabled ab intio quantum chemistry software package

Periodic Table ⭐ 117

Periodic elements data

active learning for accelerated high-throughput virtual screening

Chemgan Challenge ⭐ 113

Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.

Chemdataextractor ⭐ 112

Automatically extract chemical information from scientific documents

Pyrolite ⭐ 109

A set of tools for getting the most from your geochemical data.

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Periodictable.jl ⭐ 104

Periodic Table for Julians! 🔥

Elementari ⭐ 102

Interactive visualizations for materials science: periodic tables, 3d crystal structures, Bohr atoms, nuclei, heatmaps, scatter plots.

Spectrochempy ⭐ 102

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

Panel Chemistry ⭐ 102

🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.

Animation engine for explanatory chemistry videos

Periodic Table ⭐ 95

Interactive Periodic Table which I made with React.js and CSS Grid. I was trying to memorize all the elements and thought, hey can I make this peculiar layout with my current CSS skills? I finally did

1-100 of 712 search results

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