schlawiener05

bitbirch

BitBIRCH clustering algorithm

PatCID

quak

a scalable data profiler

config

Reasonable ESLint, Prettier, and TypeScript configs for epic web devs

router

A type safe router for vuejs

Umol

Protein-ligand structure prediction

lazydocker

The lazier way to manage everything docker

iCloud-API

Node API for Apple's iCloud services

icloud.js

Library for accessing iCloud in Node.js

BioT5

BioT5 (EMNLP 2023) and BioT5+ (ACL 2024 Findings)

evoc

Embedding Vector Oriented Clustering

litegraph.js

A graph node engine and editor written in Javascript similar to PD or UDK Blueprints, comes with its own editor in HTML5 Canvas2D. The engine can run client side or server side using Node. It allows to export graphs as JSONs to be included in applications independently.

rf_diffusion_all_atom

Public RFDiffusionAA repo

minervachem

a python library for cheminformatics and machine learning

pgmq

A lightweight message queue. Like AWS SQS and RSMQ but on Postgres.

confopt

A Library for Conformal Hyperparameter Tuning

mol_ga

Simple, lightweight package for genetic algorithms on molecules

admet_ai

Training and prediction scripts for Chemprop models trained on ADMET datasets

MolScore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

cosmos

GPU-accelerated force graph layout and rendering

lig3dlens

Alien

cheminformatics-microservice

This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.

FABind

FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)

Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program

plantain

Fast and accurate molecular docking with an AI pose scoring function

chemprop

Message Passing Neural Networks for Molecule Property Prediction

graphium

Graphium: Scaling molecular GNNs to infinity.

vite-plugin-vue-devtools

Vite + Vue DevTools = DX 🔥

Mol-Instructions

[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models