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.
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
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Dynamic pharmacophore modeling of molecular interactions
pythonic interface to virtual screening software
Universal cheminformatics toolkit, utilities and database search tools
Official Python client for accessing ChEMBL API
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
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
macromolecular crystallography library and utilities
📐 Symmetry-corrected RMSD in Python
Web-based molecule sketcher
To associate your repository with the method-chemoinformatics topic, visit your repo's landing page and select "manage topics."