Some useful RDKit functions
WebGL accelerated JavaScript molecular graphics library
A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.
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.
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Web-based molecule sketcher
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
An open library to work with pharmacophores.
A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.
Molsystem provides a general class for handling molecular and periodic systems
A tool for retrosynthetic planning
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Tools (written in C using htslib) for manipulating next-generation sequencing data
pythonic interface to virtual screening software
Official Python client for accessing ChEMBL API
Universal cheminformatics toolkit, utilities and database search tools
The Chemistry Development Kit
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
Parameter/topology editor and molecular simulator
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