Learning Universal Representations of Intermolecular Interactions with ATOMICA

BioNeMo Framework: For building and adapting AI models in drug discovery at scale

Simple, unified interface to multiple Generative AI providers

A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.

Google Research

OpenFF NAGL

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Host-guest system data and simulations

Experimental and calculated small molecule hydration free energies

core data models of the Open Free Energy ecosystem

The Open Free Energy toolkit

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

Foster the development of impactful AI models in drug discovery.

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

A python package which enables CG residues in a working version of PyRosetta

An API Client package to access the APIs for NBA.com

Style guides for Google-originated open-source projects

Matbench: Benchmarks for materials science property prediction

Yet another redundant workflow engine

Working with molecular structures in pandas DataFrames

CGRs, molecules and reactions manipulation

Graph-based molecule modeling toolkit for cheminformatics

Clinical Knowledge Graph (CKG) is a platform with twofold objective: 1) build a graph database with experimental data and data imported from diverse biomedical databases 2) automate knowledge disco…

Compounds selection and enrichment protocol

napari: a fast, interactive, multi-dimensional image viewer for python

GSoC 2020 project to integrate the RDKit and MongoDb

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

Solvation Structure and Thermodynamic Mapping

Parallel computing with task scheduling