kjappelbaum / awesome-chemistry-datasets

overview of datasets for ML in chemistry
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Add RCSB PDB for protein structures #73

Open priyanshurg opened 4 months ago

priyanshurg commented 4 months ago

This resource is a useful database of 200k+ experimental and even more computationally generated 3D structures for biomolecules, specifically proteins and nucleic acids. These structures act as a reasonable starting point for performing molecular dynamic simulations to study different properties of these biomolecules.