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QCDB Database Tools for Managing and Harmonizing Quantum Chemistry


Workflows in computational chemistry must manage large quantities of expensively computed and metadata-laden data, each to be accessed in its own right or recycled into complex methodologies. QCDB manages such datasets in collection, application of recognized and exploratory work-up procedures through Pandas, visualization through matplotlib, and facilitation of open-access. It is demonstrated applied to a set of nonbonded structures from the protein databank (PDB).


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