generation

Author(s):

Nuno P. Fernandes

Year:

2026

Copyright:

GNU Public License v3

Added in version 1.0.0.

This module contains functions for generating an ensemble of protein conformations from an input structure using an input parameters file.

Example applications

Generate an ensemble

The ensemblify.generation.generate_ensemble function can be used to generate a conformational ensemble from a .yml parameters file.

For example, we can generate an ensemble for Histatin5 (Hst5), an intrinsically disordered peptide with 24 aminoacid residues.

Assuming the path to the required input parameters file is assigned to a variable named HST5_PARAMS, you should run:

>>> import ensemblify.generation as eg
>>> eg.generate_ensemble(HST5_PARAMS)

Available Functions

generate_ensemble

Generate an ensemble of conformations given a parameters file.

suggest_targets

Suggest protein regions to target for conformational sampling based on information extracted from external protein databases.

Submodules

• ensemble
• ensemble_utils