API Reference

Protein

Library Screen

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Start a protein library screen

client.Protein.LibraryScreen.Start(ctx, body) (*ProteinLibraryScreenStartResponse, error)

POST/compute/v1/protein/library-screen

Screen a set of protein candidates against a target

ParametersExpand Collapse

body ProteinLibraryScreenStartParams

Proteins param.Field[[]ProteinLibraryScreenStartParamsProtein]

List of protein entries to screen.

Entities []ProteinLibraryScreenStartParamsProteinEntityUnion

Entities that make up this protein complex

One of the following:

type ProteinLibraryScreenStartParamsProteinEntityProteinEntity struct{…}

ChainIDs []string

Chain IDs for this entity

Type Protein

Value string

Amino acid sequence (one-letter codes)

Cyclic boolOptional

Whether the sequence is cyclic

Modifications []ProteinLibraryScreenStartParamsProteinEntityProteinEntityModificationOptional

CCD post-translational modifications. Optional; defaults to an empty list when omitted. SMILES modifications are not supported.

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Ccd

Modification format. Only CCD polymer modifications are supported.

Value string

CCD code from RCSB PDB (e.g. ‘MSE’ for selenomethionine, ‘SEP’ for phosphoserine)

type ProteinLibraryScreenStartParamsProteinEntityRnaEntity struct{…}

ChainIDs []string

Chain IDs for this entity

Type Rna

Value string

RNA nucleotide sequence (A, C, G, U, N)

Cyclic boolOptional

Whether the sequence is cyclic

Modifications []ProteinLibraryScreenStartParamsProteinEntityRnaEntityModificationOptional

CCD chemical modifications. Optional; defaults to an empty list when omitted. SMILES modifications are not supported.

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Ccd

Modification format. Only CCD polymer modifications are supported.

Value string

CCD code from RCSB PDB (e.g. ‘MSE’ for selenomethionine, ‘SEP’ for phosphoserine)

type ProteinLibraryScreenStartParamsProteinEntityDnaEntity struct{…}

ChainIDs []string

Chain IDs for this entity

Type Dna

Value string

DNA nucleotide sequence (A, C, G, T, N)

Cyclic boolOptional

Whether the sequence is cyclic

Modifications []ProteinLibraryScreenStartParamsProteinEntityDnaEntityModificationOptional

CCD chemical modifications. Optional; defaults to an empty list when omitted. SMILES modifications are not supported.

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Ccd

Modification format. Only CCD polymer modifications are supported.

Value string

CCD code from RCSB PDB (e.g. ‘MSE’ for selenomethionine, ‘SEP’ for phosphoserine)

type ProteinLibraryScreenStartParamsProteinEntityLigandCcdEntity struct{…}

ChainIDs []string

Chain IDs for this ligand

Type LigandCcd

Value string

CCD code (e.g., ATP, ADP)

type ProteinLibraryScreenStartParamsProteinEntityLigandSmilesEntity struct{…}

ChainIDs []string

Chain IDs for this ligand

Type LigandSmiles

Value string

SMILES string representing the ligand

ID stringOptional

Optional client-provided identifier for this entry

Target param.Field[ProteinLibraryScreenStartParamsTargetUnion]

Target specification (structure template or template-free)

type ProteinLibraryScreenStartParamsTargetStructureTemplateTarget struct{…}

Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used.

ChainSelection map[string, ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionUnion]

Chains selected from the uploaded structure, keyed by chain ID. Only chains listed here are included in the pipeline run — any chains omitted from this mapping are ignored. Each value defines which residues to keep, which are epitope residues, which are non-binding residues, and which are flexible.

One of the following:

type ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpec struct{…}

Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target.

ChainType Polymer

CropResidues ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesUnion

0-indexed residue indices to retain from this chain, or ‘all’ to keep all residues. Residues not listed are excluded from the pipeline run.

One of the following:

type ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesArray []int64

0-indexed residue indices to keep

type All string

EpitopeResidues []int64Optional

0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues and must not overlap non_binding_residues.

FlexibleResidues []int64Optional

0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues.

NonBindingResidues []int64Optional

0-indexed residue indices where binder contact should be discouraged. All indices must be present in crop_residues and must not overlap epitope_residues.

type ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetLigandChainSpec struct{…}

Per-chain specification for a ligand chain in a structure template target. The full ligand is always included.

ChainType Ligand

Structure ProteinLibraryScreenStartParamsTargetStructureTemplateTargetStructureUnion

How to provide a CIF structure file. URLs are auto-detected; base64 uploads must use chemical/x-cif media type.

One of the following:

type ProteinLibraryScreenStartParamsTargetStructureTemplateTargetStructureURLSource struct{…}

Type URL

URL string

formaturi

type ProteinLibraryScreenStartParamsTargetStructureTemplateTargetStructureCifBase64Source struct{…}

Data string

Base64-encoded CIF file contents

MediaType ChemicalXCif

Must be chemical/x-cif for CIF files

Type Base64

Type StructureTemplate

type ProteinLibraryScreenStartParamsTargetNoTemplateTarget struct{…}

Target defined by sequences only, without a 3D structure template

Entities []ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityUnion

Entities (proteins, RNA, DNA, ligands) defining the target complex.

One of the following:

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityProteinEntity struct{…}

ChainIDs []string

Chain IDs for this entity

Type Protein

Value string

Amino acid sequence (one-letter codes)

Cyclic boolOptional

Whether the sequence is cyclic

Modifications []ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityProteinEntityModificationOptional

CCD post-translational modifications. Optional; defaults to an empty list when omitted. SMILES modifications are not supported.

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Ccd

Modification format. Only CCD polymer modifications are supported.

Value string

CCD code from RCSB PDB (e.g. ‘MSE’ for selenomethionine, ‘SEP’ for phosphoserine)

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityRnaEntity struct{…}

ChainIDs []string

Chain IDs for this entity

Type Rna

Value string

RNA nucleotide sequence (A, C, G, U, N)

Cyclic boolOptional

Whether the sequence is cyclic

Modifications []ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityRnaEntityModificationOptional

CCD chemical modifications. Optional; defaults to an empty list when omitted. SMILES modifications are not supported.

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Ccd

Modification format. Only CCD polymer modifications are supported.

Value string

CCD code from RCSB PDB (e.g. ‘MSE’ for selenomethionine, ‘SEP’ for phosphoserine)

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityDnaEntity struct{…}

ChainIDs []string

Chain IDs for this entity

Type Dna

Value string

DNA nucleotide sequence (A, C, G, T, N)

Cyclic boolOptional

Whether the sequence is cyclic

Modifications []ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityDnaEntityModificationOptional

CCD chemical modifications. Optional; defaults to an empty list when omitted. SMILES modifications are not supported.

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Ccd

Modification format. Only CCD polymer modifications are supported.

Value string

CCD code from RCSB PDB (e.g. ‘MSE’ for selenomethionine, ‘SEP’ for phosphoserine)

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityLigandCcdEntity struct{…}

ChainIDs []string

Chain IDs for this ligand

Type LigandCcd

Value string

CCD code (e.g., ATP, ADP)

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityLigandSmilesEntity struct{…}

ChainIDs []string

Chain IDs for this ligand

Type LigandSmiles

Value string

SMILES string representing the ligand

Type NoTemplate

Bonds []ProteinLibraryScreenStartParamsTargetNoTemplateTargetBondOptional

Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported.

Atom1 ProteinLibraryScreenStartParamsTargetNoTemplateTargetBondAtom1Union

Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

One of the following:

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetBondAtom1LigandAtom struct{…}

Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

AtomName string

Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead.

ChainID string

Chain ID containing the atom

Type LigandAtom

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetBondAtom1PolymerAtom struct{…}

AtomName string

Standardized atom name (verifiable in CIF file on RCSB)

ChainID string

Chain ID containing the atom

ResidueIndex int64

0-based residue index

minimum0

Type PolymerAtom

Atom2 ProteinLibraryScreenStartParamsTargetNoTemplateTargetBondAtom2Union

Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

One of the following:

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetBondAtom2LigandAtom struct{…}

Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

AtomName string

Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead.

ChainID string

Chain ID containing the atom

Type LigandAtom

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetBondAtom2PolymerAtom struct{…}

AtomName string

Standardized atom name (verifiable in CIF file on RCSB)

ChainID string

Chain ID containing the atom

ResidueIndex int64

0-based residue index

minimum0

Type PolymerAtom

Constraints []ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintUnionOptional

Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported.

One of the following:

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintPocketConstraint struct{…}

Constrains the binder to interact with specific pocket residues on the target.

BinderChainID string

Chain ID of the binder molecule

ContactResidues map[string, []int64]

Binding pocket residues keyed by chain ID. Each key is a chain ID (e.g. “A”) and the value is an array of 0-indexed residue indices that define the pocket on that chain.

MaxDistanceAngstrom float64

Maximum allowed distance in Angstroms between binder and pocket residues. Typical range: 4-8 A.

Type Pocket

Force boolOptional

Whether to force the constraint

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraint struct{…}

Contact constraint between two tokens. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

MaxDistanceAngstrom float64

Maximum distance in Angstroms

Token1 ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraintToken1Union

Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

One of the following:

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraintToken1PolymerContactToken struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraintToken1LigandContactToken struct{…}

Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

AtomName string

Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead.

ChainID string

Chain ID

Type LigandContact

Token2 ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraintToken2Union

Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

One of the following:

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraintToken2PolymerContactToken struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraintToken2LigandContactToken struct{…}

Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

AtomName string

Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead.

ChainID string

Chain ID

Type LigandContact

Type Contact

Force boolOptional

Whether to force the constraint

EpitopeLigandChains []stringOptional

Chain IDs of ligand entities that are part of the binding epitope. Ligands are marked as epitope in full (no residue-level selection).

EpitopeResidues map[string, []int64]Optional

Polymer chain residues where binder contact is desired (the epitope). Each key is a chain ID of a polymer entity, each value is an array of 0-indexed residue indices. Residues must not overlap non_binding_residues on the same chain.

NonBindingResidues map[string, []int64]Optional

Polymer chain residues where binder contact should be discouraged. Each key is a chain ID of a polymer entity, each value is an array of 0-indexed residue indices. Residues must not overlap epitope_residues on the same chain.

IdempotencyKey param.Field[string]Optional

Client-provided key to prevent duplicate submissions on retries

maxLength255

WorkspaceID param.Field[string]Optional

Target workspace ID (admin keys only; ignored for workspace keys)

ReturnsExpand Collapse

type ProteinLibraryScreenStartResponse struct{…}

A protein library screening pipeline run

ID string

Unique ProteinLibraryScreen identifier

CompletedAt Time

formatdate-time

CreatedAt Time

formatdate-time

DataDeletedAt Time

When the input, output, and result data was permanently deleted. Null if data has not been deleted.

formatdate-time

DeprecatedEngine Boltzprot

Use pipeline instead.

Deprecated. Use pipeline instead.

DeprecatedEngineVersion String1_0

Use pipeline_version instead.

Deprecated. Use pipeline_version instead.

Error ProteinLibraryScreenStartResponseError

Code string

Machine-readable error code

Message string

Human-readable error message

Details anyOptional

Additional field-level error details keyed by input path, when available.

Input ProteinLibraryScreenStartResponseInput

Pipeline input (null if data deleted)

Proteins ProteinLibraryScreenStartResponseInputProteins

URL string

URL to download the file

formaturi

URLExpiresAt Time

When the presigned URL expires

formatdate-time

Target ProteinLibraryScreenStartResponseInputTargetUnion

Target specification (structure template or template-free)

One of the following:

type ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponse struct{…}

Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used.

ChainSelection map[string, ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponseChainSelectionUnion]

Chains selected from the uploaded structure, keyed by chain ID. Only chains listed here are included in the pipeline run — any chains omitted from this mapping are ignored. Each value defines which residues to keep, which are epitope residues, which are non-binding residues, and which are flexible.

One of the following:

type ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpec struct{…}

Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target.

ChainType Polymer

CropResidues ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesUnion

0-indexed residue indices to retain from this chain, or ‘all’ to keep all residues. Residues not listed are excluded from the pipeline run.

One of the following:

type ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesArray []int64

0-indexed residue indices to keep

type All string

EpitopeResidues []int64Optional

0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues and must not overlap non_binding_residues.

FlexibleResidues []int64Optional

0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues.

NonBindingResidues []int64Optional

0-indexed residue indices where binder contact should be discouraged. All indices must be present in crop_residues and must not overlap epitope_residues.

type ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetLigandChainSpec struct{…}

Per-chain specification for a ligand chain in a structure template target. The full ligand is always included.

ChainType Ligand

Structure ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponseStructure

URL string

URL to download the file

formaturi

URLExpiresAt Time

When the presigned URL expires

formatdate-time

Type StructureTemplate

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponse struct{…}

Target defined by sequences only, without a 3D structure template

Entities []ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityUnion

Entities (proteins, RNA, DNA, ligands) defining the target complex.

One of the following:

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponse struct{…}

ChainIDs []string

Chain IDs for this entity

Type Protein

Value string

Amino acid sequence (one-letter codes)

Cyclic boolOptional

Whether the sequence is cyclic

Modifications []ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationOptional

CCD post-translational modifications. Optional; defaults to an empty list when omitted. SMILES modifications are not supported.

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Ccd

Modification format. Only CCD polymer modifications are supported.

Value string

CCD code from RCSB PDB (e.g. ‘MSE’ for selenomethionine, ‘SEP’ for phosphoserine)

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponse struct{…}

ChainIDs []string

Chain IDs for this entity

Type Rna

Value string

RNA nucleotide sequence (A, C, G, U, N)

Cyclic boolOptional

Whether the sequence is cyclic

Modifications []ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationOptional

CCD chemical modifications. Optional; defaults to an empty list when omitted. SMILES modifications are not supported.

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Ccd

Modification format. Only CCD polymer modifications are supported.

Value string

CCD code from RCSB PDB (e.g. ‘MSE’ for selenomethionine, ‘SEP’ for phosphoserine)

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponse struct{…}

ChainIDs []string

Chain IDs for this entity

Type Dna

Value string

DNA nucleotide sequence (A, C, G, T, N)

Cyclic boolOptional

Whether the sequence is cyclic

Modifications []ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationOptional

CCD chemical modifications. Optional; defaults to an empty list when omitted. SMILES modifications are not supported.

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Ccd

Modification format. Only CCD polymer modifications are supported.

Value string

CCD code from RCSB PDB (e.g. ‘MSE’ for selenomethionine, ‘SEP’ for phosphoserine)

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityLigandCcdEntityResponse struct{…}

ChainIDs []string

Chain IDs for this ligand

Type LigandCcd

Value string

CCD code (e.g., ATP, ADP)

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityLigandSmilesEntityResponse struct{…}

ChainIDs []string

Chain IDs for this ligand

Type LigandSmiles

Value string

SMILES string representing the ligand

Type NoTemplate

Bonds []ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBondOptional

Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported.

Atom1 ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBondAtom1Union

Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

One of the following:

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBondAtom1LigandAtomResponse struct{…}

Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

AtomName string

Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead.

ChainID string

Chain ID containing the atom

Type LigandAtom

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBondAtom1PolymerAtomResponse struct{…}

AtomName string

Standardized atom name (verifiable in CIF file on RCSB)

ChainID string

Chain ID containing the atom

ResidueIndex int64

0-based residue index

minimum0

Type PolymerAtom

Atom2 ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBondAtom2Union

Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

One of the following:

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBondAtom2LigandAtomResponse struct{…}

Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

AtomName string

Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead.

ChainID string

Chain ID containing the atom

Type LigandAtom

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBondAtom2PolymerAtomResponse struct{…}

AtomName string

Standardized atom name (verifiable in CIF file on RCSB)

ChainID string

Chain ID containing the atom

ResidueIndex int64

0-based residue index

minimum0

Type PolymerAtom

Constraints []ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintUnionOptional

Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported.

One of the following:

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintPocketConstraintResponse struct{…}

Constrains the binder to interact with specific pocket residues on the target.

BinderChainID string

Chain ID of the binder molecule

ContactResidues map[string, []int64]

Binding pocket residues keyed by chain ID. Each key is a chain ID (e.g. “A”) and the value is an array of 0-indexed residue indices that define the pocket on that chain.

MaxDistanceAngstrom float64

Maximum allowed distance in Angstroms between binder and pocket residues. Typical range: 4-8 A.

Type Pocket

Force boolOptional

Whether to force the constraint

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponse struct{…}

Contact constraint between two tokens. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

MaxDistanceAngstrom float64

Maximum distance in Angstroms

Token1 ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1Union

Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

One of the following:

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1LigandContactTokenResponse struct{…}

Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

AtomName string

Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead.

ChainID string

Chain ID

Type LigandContact

Token2 ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2Union

Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

One of the following:

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2LigandContactTokenResponse struct{…}

Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

AtomName string

Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead.

ChainID string

Chain ID

Type LigandContact

Type Contact

Force boolOptional

Whether to force the constraint

EpitopeLigandChains []stringOptional

Chain IDs of ligand entities that are part of the binding epitope. Ligands are marked as epitope in full (no residue-level selection).

EpitopeResidues map[string, []int64]Optional

Polymer chain residues where binder contact is desired (the epitope). Each key is a chain ID of a polymer entity, each value is an array of 0-indexed residue indices. Residues must not overlap non_binding_residues on the same chain.

NonBindingResidues map[string, []int64]Optional

Polymer chain residues where binder contact should be discouraged. Each key is a chain ID of a polymer entity, each value is an array of 0-indexed residue indices. Residues must not overlap epitope_residues on the same chain.

Livemode bool

Whether this resource was created with a live API key.

Pipeline Boltzprot

Pipeline used for protein library screen

PipelineVersion String1_0

Pipeline version used for protein library screen

Progress ProteinLibraryScreenStartResponseProgress

NumProteinsFailed int64

Number of accepted proteins that reached terminal failure during screening.

minimum0

NumProteinsScreened int64

Number of accepted proteins that produced usable screening results.

minimum0

TotalProteinsToScreen int64

Total number of proteins accepted into the screening run.

minimum1

LatestResultID stringOptional

ID of the latest result

StartedAt Time

formatdate-time

Status ProteinLibraryScreenStartResponseStatus

One of the following:

const ProteinLibraryScreenStartResponseStatusPending ProteinLibraryScreenStartResponseStatus = "pending"

const ProteinLibraryScreenStartResponseStatusRunning ProteinLibraryScreenStartResponseStatus = "running"

const ProteinLibraryScreenStartResponseStatusSucceeded ProteinLibraryScreenStartResponseStatus = "succeeded"

const ProteinLibraryScreenStartResponseStatusFailed ProteinLibraryScreenStartResponseStatus = "failed"

const ProteinLibraryScreenStartResponseStatusStopped ProteinLibraryScreenStartResponseStatus = "stopped"

StoppedAt Time

formatdate-time

WorkspaceID string

Workspace ID

IdempotencyKey stringOptional

Client-provided idempotency key

Start a protein library screen

Go

HTTP

TypeScript

Python

Go

CLI Tool

package main

import (
  "context"
  "fmt"

  "github.com/boltz-bio/boltz-api-go"
  "github.com/boltz-bio/boltz-api-go/option"
)

func main() {
  client := boltzapi.NewClient(
    option.WithAPIKey("My API Key"),
  )
  response, err := client.Protein.LibraryScreen.Start(context.TODO(), boltzapi.ProteinLibraryScreenStartParams{
    Proteins: []boltzapi.ProteinLibraryScreenStartParamsProtein{boltzapi.ProteinLibraryScreenStartParamsProtein{
      Entities: []boltzapi.ProteinLibraryScreenStartParamsProteinEntityUnion{boltzapi.ProteinLibraryScreenStartParamsProteinEntityUnion{
        OfProteinLibraryScreenStartsProteinEntityProteinEntity: &boltzapi.ProteinLibraryScreenStartParamsProteinEntityProteinEntity{
          ChainIDs: []string{"string"},
          Value: "value",
        },
      }},
    }},
    Target: boltzapi.ProteinLibraryScreenStartParamsTargetUnion{
      OfProteinLibraryScreenStartsTargetStructureTemplateTarget: &boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTarget{
        ChainSelection: map[string]boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionUnion{
        "A": boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionUnion{
          OfProteinLibraryScreenStartsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpec: &boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpec{
            CropResidues: boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesUnion{
              OfIntArray: []int64{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12},
            },
          },
        },
        },
        Structure: boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTargetStructureUnion{
          OfProteinLibraryScreenStartsTargetStructureTemplateTargetStructureURLSource: &boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTargetStructureURLSource{
            URL: "https://example.com",
          },
        },
      },
    },
  })
  if err != nil {
    panic(err.Error())
  }
  fmt.Printf("%+v\n", response.ID)
}

200 example

{
  "id": "id",
  "completed_at": "2019-12-27T18:11:19.117Z",
  "created_at": "2019-12-27T18:11:19.117Z",
  "data_deleted_at": "2019-12-27T18:11:19.117Z",
  "engine": "boltzprot",
  "engine_version": "1.0",
  "error": {
    "code": "code",
    "message": "message",
    "details": {}
  },
  "input": {
    "proteins": {
      "url": "https://example.com",
      "url_expires_at": "2019-12-27T18:11:19.117Z"
    },
    "target": {
      "chain_selection": {
        "A": {
          "chain_type": "polymer",
          "crop_residues": [
            0,
            1,
            2,
            3,
            4,
            5,
            6,
            7,
            8,
            9,
            10,
            11,
            12
          ],
          "epitope_residues": [
            10,
            11,
            12
          ],
          "flexible_residues": [
            5,
            6,
            7
          ],
          "non_binding_residues": [
            0,
            1,
            2
          ]
        }
      },
      "structure": {
        "url": "https://example.com",
        "url_expires_at": "2019-12-27T18:11:19.117Z"
      },
      "type": "structure_template"
    }
  },
  "livemode": true,
  "pipeline": "boltzprot",
  "pipeline_version": "1.0",
  "progress": {
    "num_proteins_failed": 0,
    "num_proteins_screened": 0,
    "total_proteins_to_screen": 1,
    "latest_result_id": "latest_result_id"
  },
  "started_at": "2019-12-27T18:11:19.117Z",
  "status": "pending",
  "stopped_at": "2019-12-27T18:11:19.117Z",
  "workspace_id": "workspace_id",
  "idempotency_key": "idempotency_key"
}

Returns Examples

200 example

{
  "id": "id",
  "completed_at": "2019-12-27T18:11:19.117Z",
  "created_at": "2019-12-27T18:11:19.117Z",
  "data_deleted_at": "2019-12-27T18:11:19.117Z",
  "engine": "boltzprot",
  "engine_version": "1.0",
  "error": {
    "code": "code",
    "message": "message",
    "details": {}
  },
  "input": {
    "proteins": {
      "url": "https://example.com",
      "url_expires_at": "2019-12-27T18:11:19.117Z"
    },
    "target": {
      "chain_selection": {
        "A": {
          "chain_type": "polymer",
          "crop_residues": [
            0,
            1,
            2,
            3,
            4,
            5,
            6,
            7,
            8,
            9,
            10,
            11,
            12
          ],
          "epitope_residues": [
            10,
            11,
            12
          ],
          "flexible_residues": [
            5,
            6,
            7
          ],
          "non_binding_residues": [
            0,
            1,
            2
          ]
        }
      },
      "structure": {
        "url": "https://example.com",
        "url_expires_at": "2019-12-27T18:11:19.117Z"
      },
      "type": "structure_template"
    }
  },
  "livemode": true,
  "pipeline": "boltzprot",
  "pipeline_version": "1.0",
  "progress": {
    "num_proteins_failed": 0,
    "num_proteins_screened": 0,
    "total_proteins_to_screen": 1,
    "latest_result_id": "latest_result_id"
  },
  "started_at": "2019-12-27T18:11:19.117Z",
  "status": "pending",
  "stopped_at": "2019-12-27T18:11:19.117Z",
  "workspace_id": "workspace_id",
  "idempotency_key": "idempotency_key"
}