Batch Calculations

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Batch Calculations

If you have many molecules you wish to calculate properties for, it can be time consuming to submit them individually.  Fortunately, it is possible to submit many calculations to the SPARC calculator at once in a batch operation and retrieve the results in a single file.  A batch of calculations is specified by uploading a file with the molecules and parameters of calculation; the format of this file depends on the type of calculation you wish to perform.  Batch processing is available for both multiple properties calculations and a variety of pKa-related calculations.