poli.objective_repository.rosetta_energy.register

This module implements Rosetta-energy Stability Predictions, using PyRosetta-4 [1].

Rosetta is a black box that starts with one wildtype pdb file, and assesses the stability of a variant. Two general running-modes are available: i) fast prediction with MinMover and scoring function – set relax=False, pack=False ii) default protocol prediction with pack and relax algorithm – default .

[1] Chaudhury, Sidhartha, Sergey Lyskov, and Jeffrey J. Gray. “PyRosetta: a script-based interface for implementing molecular modeling algorithms using Rosetta.” Bioinformatics 26.5 (2010): 689-691. https://doi.org/10.1093/bioinformatics/btq007

Functions

has_opted_in([consent_file])
opt_in_wrapper(f, *args, **kwargs)

Classes

RosettaEnergyBlackBox(wildtype_pdb_path[, ...])	RosettaEnergy Black Box implementation.
RosettaEnergyProblemFactory()