Auto-QChem: an automated workflow for the generation and storage of DFT calculations for organic molecules
A. Zuranski, Jason Y. Wang, Benjamin J. Shields, Abigail G. Doyle
Abstract
This perspective describes Auto-QChem, an automatic, high-throughput and end-to-end DFT calculation workflow that computes chemical descriptors for organic molecules.
Topics & Concepts
WorkflowOrganic moleculesThroughputComputer scienceMoleculePerspective (graphical)ChemistryData miningDatabaseArtificial intelligenceOrganic chemistryOperating systemWirelessComputational Drug Discovery MethodsMachine Learning in Materials ScienceVarious Chemistry Research Topics