Protein Ligand INteraction Dataset and Evaluation Resource

PINDER: The Protein INteraction Dataset and Evaluation Resource

Qdrant - High-performance, massive-scale Vector Database and Vector Search Engine for the next generation of AI. Also available in the cloud https://cloud.qdrant.io/

Free, simple, and intuitive online database diagram editor and SQL generator.

Annotated data.

cuDF - GPU DataFrame Library

A collection of QM data for training potential functions

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Better Data Splits for Machine Learning

DuckDB is an analytical in-process SQL database management system

An awesome list of dataframe libraries

Molar is a database management to make it easy to store experiment whether computational or not

[AAAI 2025] Dynamic Protein Data Bank

Quick mapping of Uniprot sequences to PDB structures

the portable Python dataframe library

DuckDB-powered Postgres for high performance apps & analytics.

Pandas, Polars, Spark, and Snowpark DataFrame comparison for humans and more!

Official repository for the ProteinGym benchmarks

PoseX: A Molecular Docking Benchmark