tesliper.datawork

All core algorithms for data handling live here, along with some helpers.

This package implements functions used by tesliper to provide its core functionality: comparing conformers, calculating spectra, averaging them, etc. It is divided into few modules based on a field that given function is related to.

Modules

tesliper.datawork.atoms	Converters between string and integer representations of atoms.
tesliper.datawork.energies	Functions for calculating populations of conformers based on their relative energies using Boltzmann distribution.
tesliper.datawork.geometry	Conformers geometry-related functions, primarily an RMSD sieve implementation.
tesliper.datawork.intensities	Optical activity to signal intensity converters.
tesliper.datawork.spectra	Functions that deal with spectra and spectral data.