Claude Code for your Inbox

Strait of Hormux tower defense game, centaur coded.

Community-maintained Boltz fork with bug fixes, broader compatibility, and CI.

faster docking

PySCF Interface to the OpenTrustRegion library for second-order trust region orbital optimization

Multiscale Schake graph neural network for proteins

Cookiecutter for setting up python projects with pixi that just work

Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

JIT-compiled GPU kernels for quantum chemistry

An interactive 3D explorer for OMol25.

This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be used with an ASE calculator and ASE optimization tools but u…

Open source implementation of AlphaFold3

Similarity pruning engine for conformational ensembles

BoltzGen: Toward Universal Binder Design

Plausibility checks for generated molecule poses.

PKSmart: Predicting PK properties using Chemical Structures

Run your first neural-network-potential-powered molecular simulation jobs!

A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.

Evaluating how well agents use computational chemistry tools through MCP

Source code for Equivariant Flow Matching for Molecular Conformer Generation

Free Parametrization for Small Molecules

Gold-Standard Chemical Database 138 (GSCDB138)

LoQI: Low Energy QM Informed Conformer Generation

Torch implementation of https://github.com/grimme-lab/g-xtb/

GPT powered sorting using structured output

Quantum Mechanical Bespoke Force Field Derivation Toolkit