interface-api

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

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

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

Calculation of interatomic interactions in molecular structures

MD pharmacophores and virtual screening

Parsers and algorithms for computational chemistry logfiles

A tool for retrosynthetic planning

ChEMBL database structure pipelines

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

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

A pocket volume analyzer for use in protein modeling.

Molecular Processing Made Easy.

Source code for molecular graphics program UCSF ChimeraX

Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping

Quantum chemistry program executor and IO standardizer (QCSchema).

An open library to work with pharmacophores.

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

Toward High-Accuracy Open-Source Biomolecular Structure Prediction.