role-toolkit

A comprehensive library for computational molecular biology

A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.

The Chemistry Development Kit

The modern C++ library for sequence analysis. Contains version 3 of the library and API docs.

Parsers and algorithms for computational chemistry logfiles

🏗️ Statistical models for biomolecular dynamics 🏗️

MolSysSuite

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

macromolecular crystallography library and utilities

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.

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.

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

Official git repository for Biopython (originally converted from CVS)

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

🚂 Python API for Emma's Markov Model Algorithms 🚂