Some useful RDKit functions
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
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
pythonic interface to virtual screening software
Web-based molecule sketcher
ChEMBL database structure pipelines
Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
WebGL accelerated JavaScript molecular graphics library
Official Python client for accessing ChEMBL API
Universal cheminformatics toolkit, utilities and database search tools
Molecule Validation and Standardization
Tools (written in C using htslib) for manipulating next-generation sequencing data
macromolecular crystallography library and utilities
📐 Symmetry-corrected RMSD in Python
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Dynamic pharmacophore modeling of molecular interactions
An open library to work with pharmacophores.
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