Chemistry
Showing 21 of 21 projects
A machine learning package implementing message passing neural networks for predicting molecular and reaction properties.
A curated list of awesome Python frameworks, libraries, software, and resources for chemistry and cheminformatics.
An open-source chemical toolbox for converting, analyzing, and manipulating molecular data across 90+ file formats.
An open-source suite of ab initio quantum chemistry programs for high-accuracy molecular simulations, written in C++ with a Python driver.
WebGL-accelerated JavaScript library for interactive molecular visualization in web applications.
A curated list of awesome cheminformatics software, libraries, resources, and tools, primarily command-line based and open-source.
A deep learning library built on Chainer for molecular property prediction using graph convolutional neural networks.
An open-source Java library for cheminformatics and bioinformatics, providing algorithms for molecular representation, analysis, and data processing.
A collection of BERT-like transformer models pre-trained on chemical SMILES data for drug design and property prediction.
A sequence-to-sequence transformer model for predicting chemical reaction pathways (retrosynthesis) with uncertainty calibration.
A universal cheminformatics toolkit with database search engines, a core library, and utilities for molecular processing.
An interactive, terminal-based Periodic Table of Elements with navigation, search, and 20+ data visualization modes.
An open-source modeling tool for evaluating the performance of proton-exchange membrane fuel cells (PEMFC) using static and dynamic models.
A Julia toolkit for graph-based molecule modeling, cheminformatics analysis, and chemical structure manipulation.
A Python library providing orthogonal polynomial classes for lines, triangles, disks, spheres, n-cubes, and nD spaces with stable recurrence schemes.
A simple, open-source graphical molecule editor built with RDKit and PySide6 for chemical structure drawing and editing.
A Python machine learning and informatics suite for analyzing, mining, and modeling chemical and materials data.
A Python toolkit for optimizing chemical reactions using machine learning strategies and benchmarks.
A Java-based 2D chemical structure editor and viewer built on the Chemistry Development Kit (CDK).
A curated collection of readings and resources for relational deep learning models applied to drug pair scoring tasks.
A curated collection of resources and survey paper on relational deep learning methods for drug pair scoring tasks.
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