Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Molsystem provides a general class for handling molecular and periodic systems
A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.
Some useful RDKit functions
Periodic table, physical constants, and molecule parsing for quantum chemistry.
📐 Symmetry-corrected RMSD in Python
macromolecular crystallography library and utilities
An open library to work with pharmacophores.
Consensus pharmacophore for Drug Design
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
Molecule Validation and Standardization
Tools (written in C using htslib) for manipulating next-generation sequencing data
ChEMBL database structure pipelines
Web-based molecule sketcher
Universal cheminformatics toolkit, utilities and database search tools
Official Python client for accessing ChEMBL API
pythonic interface to virtual screening software
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