Ripser: efficient computation of Vietoris–Rips persistence barcodes

A Julia package for solving systems of polynomials via homotopy continuation.

Academic Research Skills for Claude Code: research → write → review → revise → finalize

Selection language for RDKit

Bayesian entropy estimation in Python - via the Nemenman-Schafee-Bialek algorithm

Semiempirical Extended Tight-Binding Program Package

Similarity pruning engine for conformational ensembles

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

Interaction Fingerprints for protein-ligand complexes and more

Scoring of shape and ESP similarity with RDKit

OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

The Open Free Energy toolkit

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock

A collection of notebooks/recipes showcasing some fun and effective ways of using Claude.

Public repository for Agent Skills

Multivariate imputation and matrix completion algorithms implemented in Python

ORB forcefield models from Orbital Materials

A Python library for efficient manipulation, conformer optimization, and molecular structure data.

Some useful RDKit functions

Official Python client for accessing ChEMBL API

Interactive tutorials for the PIMD Massive Open Online Course

i-PI: a universal force engine

Efficient And Fully Differentiable Extended Tight-Binding

PDBFixer fixes problems in PDB files

Benchmark set for relative free energy calculations.

Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)