method-chemoinformatics

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Molsystem provides a general class for handling molecular and periodic systems

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

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.

Molecule Validation and Standardization

Tools (written in C using htslib) for manipulating next-generation sequencing data

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

macromolecular crystallography library and utilities

📐 Symmetry-corrected RMSD in Python

Universal cheminformatics toolkit, utilities and database search tools

Official Python client for accessing ChEMBL API

Web-based molecule sketcher

ChEMBL database structure pipelines

pythonic interface to virtual screening software