🏗️ Statistical models for biomolecular dynamics 🏗️
A Python library for structural cheminformatics
A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Parsers and algorithms for computational chemistry logfiles
macromolecular crystallography library and utilities
A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.
The modern C++ library for sequence analysis. Contains version 3 of the library and API docs.
The Chemistry Development Kit
A comprehensive library for computational molecular biology
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
Computational Crystallography Toolbox
Python module for quantum chemistry
A dependency-free cross-platform swiss army knife for PDB files.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Biomolecular simulation trajectory/data analysis.
📖🔬☕ BioJava is an open-source project dedicated to providing a Java library for processing biological data.
Open Drug Discovery Toolkit
scikit-bio: a community-driven Python library for bioinformatics, providing versatile data structures, algorithms and educational resources.
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