Titration

class pypka.Titration(parameters, sites='all', fixed_sites=None, debug=False, run='all')

Main PypKa class

Attributes:

params (Config): method parameters molecules (dict): titrating molecules ordered by chain

calcSiteInteractionsParallel()

Calculates the pairwise interaction energies

Interactions are calculated using a pool of processes and written in a formatted .dat file

Args:

ncpus (int): number of cpus to be used

calcpKint(unpacked_results)

Calculation the pKint of all tautomers.

static getParameters()

Get the parameters used in the calculations.

iterAllSitesTautomers()

Generator that iterates through all Tautomer instances.

The iteration is sorted by site and within each site the first to be yielded is the reference tautomer and then the rest of the tautomers by order