Stars
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The open source developer platform to build AI/LLM applications and models with confidence. Enhance your AI applications with end-to-end tracking, observability, and evaluations, all in one integra…
REstretto (REuse of sub-STRuctures as an Effective Technique for protein-ligand docking TOol): An virtual screening-oriented protein-ligand docking tool with reuse of fragments
Collection of best practices, reference architectures, model training examples and utilities to train large models on AWS.
BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries
Structure-informed machine learning for kinase modeling
NumPy and SciPy on Multi-Node Multi-GPU systems
A game theoretic approach to explain the output of any machine learning model.
Base Scipion plugin defining objects and protocols for CHEMoinformatics
More routines for operating on iterables, beyond itertools
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Official implementation of DeepLabCut: Markerless pose estimation of user-defined features with deep learning for all animals incl. humans
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Script to check required packages for Schrödinger suite on Linux machine
An interactive data visualization tool which brings matplotlib graphics to the browser using D3.
Making Protein folding accessible to all!
A trainable PyTorch reproduction of AlphaFold 3.
PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.
The Torch-MLIR project aims to provide first class support from the PyTorch ecosystem to the MLIR ecosystem.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.