CSMaterials: a unified, molecular database interface (3:56)

This interface provides a common data format for molecular databases. This workflow demonstrates how the CSMaterials interface downloads, uncompresses and parses information from online molecular databases.

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Common Interface Members

  • index of the molecule within the original database file

  • SMILES string

  • XYZ 3D embedding coordinates of the optimized geometry

QM9 molecular data

For more details see QM9 database website <http://quantum-machine.org/datasets>


QM7x molecular data

For more details see QM7x database website <https://zenodo.org/records/4288677>