Molecular Modeling
Showing 13 of 13 projects
An open-source Python library for applying deep learning to drug discovery, materials science, quantum chemistry, and biology.
A collection of cheminformatics and machine-learning software for molecular informatics, written in C++ with Python wrappers.
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.
A deep learning library for drug-target interaction, drug property, protein-protein interaction, drug-drug interaction, and protein function prediction in bioinformatics.
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.
An open-source Java library for cheminformatics and bioinformatics, providing algorithms for molecular representation, analysis, and data processing.
A Python library for molecular processing built on RDKit with a simple API and good defaults.
A Python library for molecular processing built on RDKit with a simple API and good defaults.
A Cookiecutter template for creating Python packages in computational molecular sciences with pre-configured CI, testing, and documentation.
A universal cheminformatics toolkit with database search engines, a core library, and utilities for molecular processing.
A Julia toolkit for graph-based molecule modeling, cheminformatics analysis, and chemical structure manipulation.
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