Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Molsystem provides a general class for handling molecular and periodic systems
Some useful RDKit functions
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
Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
WebGL accelerated JavaScript molecular graphics library
Dynamic pharmacophore modeling of molecular interactions
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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
Official Python client for accessing ChEMBL API
Universal cheminformatics toolkit, utilities and database search tools
Consensus pharmacophore for Drug Design
An open library to work with pharmacophores.
📐 Symmetry-corrected RMSD in Python
macromolecular crystallography library and utilities
ChEMBL database structure pipelines
Add a description, image, and links to the method-chemoinformatics topic page so that developers can more easily learn about it.
To associate your repository with the method-chemoinformatics topic, visit your repo's landing page and select "manage topics."