rotamer_chi_lib module

Rotamer library.

Module author: Andrew Trzynka

Authors:

Michael S. Chapman <chapmanms@missouri.edu>

Oregon Health & Science University & University of Missouri

Version:

1, Nov 26, 2024

Changed in version 0.3.7: 06/20/17 Initial development

Changed in version 1.0.0: 11/17/20 Python 2.7 –> 3.6

Defines Rotamer_library class, with rotamer chi data and functions to operate on rotamer data within the Rotamer_library class. Usage: import rotamers

class rotamer_chi_lib.Rotamer_library(source)

Bases: object

Richardson rotamers obtained from Coot-0.8.6 source distribution: Coot-0.8.6/ligand/richardson-rotamers.cc

Loads a _rotamer table (currently only Richardson rotamers).

Currently only the Coot-0.8.6 Richardson rotamer table is supported, but this should be extensible.

Parameters:

source (str) – which of the supported tables (above) to be used.

most_probable_rotamer(residue_type='ARG')

Returns the most probable rotamer for given residue_type (based on rotamer percent item) from dictionary.

residue_types()

Returns a list of residue_types (keys) available for ‘_rotamers’ dictionary.

rotamers(residue_type='ARG')

Returns all rotamers for given residue_type from dictionary.

rotamers_dictionary()

Returns complete ‘_rotamers’ dictionary. A dictionary with residue_type keys followed a list of rotamers, where each individual rotamer is a sub-list of the list of rotamers.

rotamers_list()

Returns complete ‘_rotamers’ dictionary, except in list format. A list with residue_type key followed a sublist of rotamers.