ties.Protein

class ties.Protein(filename=None, config=None)[source]

A helper tool for the protein file. It calculates the number of ions needed to neutralise it (using ambertools for now).

Parameters:

  • filename (string) – filepath to the protein

  • config (Config) – Optional configuration for the protein

__init__(filename=None, config=None)[source]

Methods

__init__([filename, config])

get_path()

Get a path to the protein.