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