interface-api

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

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

Some useful RDKit functions

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

Calculation of interatomic interactions in molecular structures

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

Powerful, efficient particle trajectory analysis in scientific Python.

ChEMBL database structure pipelines

Semiempirical Extended Tight-Binding Program Package

macromolecular crystallography library and utilities

📐 Symmetry-corrected RMSD in Python

Force fields produced by the Open Force Field Initiative

A pocket volume analyzer for use in protein modeling.

Molecular Processing Made Easy.

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

MD pharmacophores and virtual screening

Parsers and algorithms for computational chemistry logfiles

A tool for retrosynthetic planning

Molsystem provides a general class for handling molecular and periodic systems