The Chemistry Development Kit
A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.
A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.
A comprehensive library for computational molecular biology
Parsers and algorithms for computational chemistry logfiles
A Python library for structural cheminformatics
🏗️ Statistical models for biomolecular dynamics 🏗️
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
macromolecular crystallography library and utilities
The modern C++ library for sequence analysis. Contains version 3 of the library and API docs.
Python module for quantum chemistry
A dependency-free cross-platform swiss army knife for PDB files.
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
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.
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Official git repository for Biopython (originally converted from CVS)
🚂 Python API for Emma's Markov Model Algorithms 🚂
Add a description, image, and links to the role-toolkit topic page so that developers can more easily learn about it.
To associate your repository with the role-toolkit topic, visit your repo's landing page and select "manage topics."