PyRosetta Interface

License: PyRosetta is licensed under Custom (PyRosetta Software License) and has restrictions around commercial use and may require explicit attribution when utilized. Please refer to the license for full terms.

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evo-design/proto-language/proto_language/constraint/protein_structure/pyrosetta_interface_constraint.py

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@article{chaudhury2010pyrosetta,
  title={PyRosetta: a script-based interface for implementing molecular modeling algorithms using Rosetta},
  author={Chaudhury, Sidhartha and Lyskov, Sergey and Gray, Jeffrey J},
  journal={Bioinformatics},
  volume={26},
  number={5},
  pages={689--691},
  year={2010},
  publisher={Oxford University Press},
  doi={10.1093/bioinformatics/btq007}
}

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Constraint contributors

Score PyRosetta interface metrics from attached complex structures.

API Reference

ConfigPyRosettaInterfaceConfig Source

Configuration for PyRosetta interface metric scoring.

List[string]

Target-side chain labels in the attached complex structure.

string

default:"B"

Binder chain label in the attached complex structure.

enum

default:"interface_dG"

PyRosetta interface metric to score.Options: interface_sc, interface_hbonds, interface_dG, interface_dSASA, interface_packstat, interface_hydrophobicity, surface_hydrophobicity, delta_unsat_hbonds

enum

default:"lower"

Whether higher or lower metric values are better.Options: higher, lower

number

default:"-10.0"

Metric value treated as satisfied.

number

default:"10.0"

Metric distance from desired value at which the score reaches 1.

PyRosettaInterfaceAnalyzerConfig

PyRosetta interface analyzer configuration.

Usage

python

from proto_language.core import Constraint
from proto_language.constraint import pyrosetta_interface_constraint, PyRosettaInterfaceConfig

constraint = Constraint(
    inputs=[segment],
    function=pyrosetta_interface_constraint,
    function_config=PyRosettaInterfaceConfig(
        # Configure parameters here
    ),
)

scores = constraint.evaluate()

Metadata

Property	Value
Key	`pyrosetta-interface`
Function	`pyrosetta_interface_constraint`
Category	`protein_structure`
Mode	`discrete`
Uses GPU	`False`
Supported Types	`protein`

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PyRosetta Interface

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