Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Some useful RDKit functions
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
An open library to work with pharmacophores.
Consensus pharmacophore for Drug Design
Molecule Validation and Standardization
Tools (written in C using htslib) for manipulating next-generation sequencing data
ChEMBL database structure pipelines
Web-based molecule sketcher
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Dynamic pharmacophore modeling of molecular interactions
📐 Symmetry-corrected RMSD in Python
macromolecular crystallography library and utilities
pythonic interface to virtual screening software
Official Python client for accessing ChEMBL API
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