Structure ipTM Score

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Structure Prediction · 6 tools

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

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Constraint contributors

Evaluate interface quality using predicted interface TM-score (ipTM). ipTM (interface predicted TM-score) specifically measures the quality of predicted inter-chain interfaces in multimeric complexes. Values range from 0.0 to 1.0, where higher values indicate better interface predictions. This constraint returns 1.0 - iptm, so lower scores indicate better predicted interface quality. Supported tools: ESMFold2, AlphaFold3, Boltz2, Chai1, Protenix, AlphaFold2, AlphaFold2 binder (NOT ESMFold v1)

API Reference

ConfigStructureBasedConstraintConfig Source

Base configuration for constraints using structure prediction tools.This base class standardizes how structure prediction tools and their configurations are specified across all structure-based constraints. Each tool has its own dedicated config field.Subclasses can optionally restrict which tools are supported by overriding the structure_tool field with a narrower Literal type.

enum

default:"esmfold"

Predictor: esmfold/esmfold2/alphafold3/boltz2/chai1/protenix/alphafold2/alphafold2_binder.Options: esmfold, esmfold2, alphafold3, boltz2, chai1, protenix, alphafold2, alphafold2_binder

ESMFoldConfig

Configuration for ESMFold structure prediction.

ESMFold2Config

Configuration for ESMFold2 structure prediction.

AlphaFold3Config

Configuration for AlphaFold3 structure prediction.

Boltz2Config

Configuration for Boltz2 structure prediction.

Chai1Config

Configuration for Chai1 structure prediction.

ProtenixConfig

Configuration for Protenix structure prediction.

AlphaFold2Config

Configuration for the general AlphaFold2 multimer structure predictor.

AlphaFold2BinderStructureConfig

Configuration for the AF2 binder-design backend.

ReturnsConstraintOutput

Per-proposal score and iptm / pdb_output / structure_tool metadata; predicted Structure attaches to slot 0.

Usage

Programming a protein-protein binder with AF3:

python

>>> from proto_language.core import Segment
>>> target = Segment(length=200, sequence_type="protein")
>>> binder = Segment(length=80, sequence_type="protein")
>>> af3_iptm = Constraint(
...     inputs=[target, binder],
...     function=structure_iptm_constraint,
...     function_config={
...         "structure_tool": "alphafold3",
...         "alphafold3_config": {"seeds": [0, 1], "use_msa": True},
...     },
... )

Programming a protein-DNA binder with Boltz2:

python

>>> from proto_language.core import Segment
>>> protein = Segment(length=100, sequence_type="protein")
>>> aptamer = Segment(length=20, sequence_type="dna")
>>> boltz_iptm = Constraint(
...     inputs=[protein, aptamer],
...     function=structure_iptm_constraint,
...     function_config={
...         "structure_tool": "boltz2",
...         "boltz2_config": {"use_msa_server": True},
...     },
... )

Metadata

Property	Value
Key	`structure-iptm`
Function	`structure_iptm_constraint`
Category	`protein_structure`
Mode	`discrete`
Uses GPU	`True`
Supported Types	`protein`, `rna`, `dna`, `ligand`

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Structure ipTM Score

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