interface-api

Cryptic binding pocket discovery from conformational ensembles. Open-source, reproducible, size-robust benchmarks against fpocket, PocketMiner and CryptoBench.

A project (and object) for storing, manipulating, and converting molecular mechanics data.

Calculation of interatomic interactions in molecular structures

Some useful RDKit functions

End-To-End Molecular Dynamics (MD) Engine using PyTorch

A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.

Differentiable, Hardware Accelerated, Molecular Dynamics

Powerful, efficient particle trajectory analysis in scientific Python.

ChEMBL database structure pipelines

Semiempirical Extended Tight-Binding Program Package

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Molsystem provides a general class for handling molecular and periodic systems

📐 Symmetry-corrected RMSD in Python

Force fields produced by the Open Force Field Initiative

macromolecular crystallography library and utilities

MD pharmacophores and virtual screening

Parsers and algorithms for computational chemistry logfiles

A tool for retrosynthetic planning

A pocket volume analyzer for use in protein modeling.