Some useful RDKit functions
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Molsystem provides a general class for handling molecular and periodic systems
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.
pythonic interface to virtual screening software
Web-based molecule sketcher
ChEMBL database structure pipelines
A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.
Source code for molecular graphics program UCSF ChimeraX
Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
WebGL accelerated JavaScript molecular graphics library
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Dynamic pharmacophore modeling of molecular interactions
macromolecular crystallography library and utilities
📐 Symmetry-corrected RMSD in Python
Official Python client for accessing ChEMBL API
Universal cheminformatics toolkit, utilities and database search tools
An open library to work with pharmacophores.
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