## Resume a stopped small molecule library screen `client.SmallMolecule.LibraryScreen.Resume(ctx, id) (*SmallMoleculeLibraryScreenResumeResponse, error)` **post** `/compute/v1/small-molecule/library-screen/{id}/resume` Resume a stopped small molecule library screen from its last checkpoint ### Parameters - `id string` ### Returns - `type SmallMoleculeLibraryScreenResumeResponse struct{…}` A small molecule library screening pipeline run - `ID string` Unique SmScreen identifier - `CompletedAt Time` - `CreatedAt Time` - `DataDeletedAt Time` When the input, output, and result data was permanently deleted. Null if data has not been deleted. - `Engine Boltzmol` Deprecated. Use pipeline instead. - `const BoltzmolBoltzmol Boltzmol = "boltzmol"` - `EngineVersion String1_0` Deprecated. Use pipeline_version instead. - `const String1_01_0 String1_0 = "1.0"` - `Error SmallMoleculeLibraryScreenResumeResponseError` - `Code string` Machine-readable error code - `Message string` Human-readable error message - `Details any` Additional field-level error details keyed by input path, when available. - `Input SmallMoleculeLibraryScreenResumeResponseInput` Pipeline input (null if data deleted) - `Molecules SmallMoleculeLibraryScreenResumeResponseInputMolecules` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Target SmallMoleculeLibraryScreenResumeResponseInputTarget` Target protein sequences for small molecule design or screening. - `Entities []SmallMoleculeLibraryScreenResumeResponseInputTargetEntity` Protein entities defining the target structure. Each entity represents a protein chain. - `ChainIDs []string` Chain IDs for this entity - `Type Protein` - `const ProteinProtein Protein = "protein"` - `Value string` Amino acid sequence (one-letter codes) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []SmallMoleculeLibraryScreenResumeResponseInputTargetEntityModification` 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 - `Type Ccd` Modification format. Only CCD polymer modifications are supported. - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `Bonds []SmallMoleculeLibraryScreenResumeResponseInputTargetBond` Covalent bond constraints between atoms in the target complex. Ligand atom references support CCD atom names and explicitly atom-mapped SMILES atoms. - `Atom1 SmallMoleculeLibraryScreenResumeResponseInputTargetBondAtom1Union` Ligand atom reference for a CCD atom or an explicitly atom-mapped SMILES atom. - `type SmallMoleculeLibraryScreenResumeResponseInputTargetBondAtom1LigandAtomResponse struct{…}` Ligand atom reference for a CCD atom or an explicitly atom-mapped SMILES atom. - `AtomName string` Atom name. For ligand_ccd, use the standardized CIF atom name. For ligand_smiles, explicitly label the atom with numeric atom-map notation: [C:1] is referenced as C1 and [O:2] as O2. The resulting name must be unique within the molecule and at most four characters. - `ChainID string` Chain ID containing the atom - `Type LigandAtom` - `const LigandAtomLigandAtom LigandAtom = "ligand_atom"` - `type SmallMoleculeLibraryScreenResumeResponseInputTargetBondAtom1PolymerAtomResponse 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 - `Type PolymerAtom` - `const PolymerAtomPolymerAtom PolymerAtom = "polymer_atom"` - `Atom2 SmallMoleculeLibraryScreenResumeResponseInputTargetBondAtom2Union` Ligand atom reference for a CCD atom or an explicitly atom-mapped SMILES atom. - `type SmallMoleculeLibraryScreenResumeResponseInputTargetBondAtom2LigandAtomResponse struct{…}` Ligand atom reference for a CCD atom or an explicitly atom-mapped SMILES atom. - `AtomName string` Atom name. For ligand_ccd, use the standardized CIF atom name. For ligand_smiles, explicitly label the atom with numeric atom-map notation: [C:1] is referenced as C1 and [O:2] as O2. The resulting name must be unique within the molecule and at most four characters. - `ChainID string` Chain ID containing the atom - `Type LigandAtom` - `const LigandAtomLigandAtom LigandAtom = "ligand_atom"` - `type SmallMoleculeLibraryScreenResumeResponseInputTargetBondAtom2PolymerAtomResponse 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 - `Type PolymerAtom` - `const PolymerAtomPolymerAtom PolymerAtom = "polymer_atom"` - `Constraints []SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintUnion` Structural constraints (pocket and contact). Ligand atom references support CCD atom names and explicitly atom-mapped SMILES atoms. - `type SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintPocketConstraintResponse 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` - `const PocketPocket Pocket = "pocket"` - `Force bool` Whether to force the constraint - `type SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponse struct{…}` Maximum-distance contact constraint between two polymer residues or ligand atoms. - `MaxDistanceAngstrom float64` Maximum distance in Angstroms - `Token1 SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponseToken1Union` Ligand contact token for a CCD atom or an explicitly atom-mapped SMILES atom. - `type SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponseToken1LigandContactTokenResponse struct{…}` Ligand contact token for a CCD atom or an explicitly atom-mapped SMILES atom. - `AtomName string` Atom name. For ligand_ccd, use the standardized CIF atom name. For ligand_smiles, explicitly label the atom with numeric atom-map notation: [C:1] is referenced as C1 and [O:2] as O2. The resulting name must be unique within the molecule and at most four characters. - `ChainID string` Chain ID - `Type LigandContact` - `const LigandContactLigandContact LigandContact = "ligand_contact"` - `Token2 SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponseToken2Union` Ligand contact token for a CCD atom or an explicitly atom-mapped SMILES atom. - `type SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponseToken2LigandContactTokenResponse struct{…}` Ligand contact token for a CCD atom or an explicitly atom-mapped SMILES atom. - `AtomName string` Atom name. For ligand_ccd, use the standardized CIF atom name. For ligand_smiles, explicitly label the atom with numeric atom-map notation: [C:1] is referenced as C1 and [O:2] as O2. The resulting name must be unique within the molecule and at most four characters. - `ChainID string` Chain ID - `Type LigandContact` - `const LigandContactLigandContact LigandContact = "ligand_contact"` - `Type Contact` - `const ContactContact Contact = "contact"` - `Force bool` Whether to force the constraint - `PocketResidues 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 binding pocket on that chain. When provided, these residues guide pocket extraction and add a derived pocket constraint during affinity predictions. That derived constraint remains separate from any explicit pocket constraints in target.constraints. When omitted, the model auto-detects the pocket. - `ReferenceLigands []string` Reference ligands as SMILES strings that help the model identify the binding pocket. When omitted, a set of drug-like default ligands is used for pocket detection. - `Type string` Target is defined directly by protein sequences rather than a structure template. - `const SmallMoleculeLibraryScreenResumeResponseInputTargetTypeNoTemplate SmallMoleculeLibraryScreenResumeResponseInputTargetType = "no_template"` - `MoleculeFilters SmallMoleculeLibraryScreenResumeResponseInputMoleculeFilters` Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering and custom filters. - `BoltzSmartsCatalogFilterLevel SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel` Controls the stringency of Boltz's built-in SMARTS structural alert filtering, which removes molecules matching known problematic substructures. 'recommended' (default): applies a curated set of alerts balancing safety and hit rate. 'extra': adds additional alerts beyond the recommended set for stricter filtering. 'aggressive': applies the most comprehensive alert set — may reject viable molecules. 'disabled': turns off Boltz SMARTS filtering entirely; only custom_filters will be applied. - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"` - `CustomFilters []SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterUnion` Custom filters to apply. Molecules must pass all filters (AND logic). - `type SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterLipinskiFilterResponse struct{…}` Lipinski's Rule of Five filter. Rejects molecules that violate drug-likeness criteria based on molecular weight, LogP, hydrogen bond donors, and hydrogen bond acceptors. - `MaxHba float64` Maximum number of hydrogen bond acceptors. Lipinski threshold: 10 - `MaxHbd float64` Maximum number of hydrogen bond donors. Lipinski threshold: 5 - `MaxLogp float64` Maximum LogP. Lipinski threshold: 5 - `MaxMw float64` Maximum molecular weight (Da). Lipinski threshold: 500 - `Type LipinskiFilter` - `const LipinskiFilterLipinskiFilter LipinskiFilter = "lipinski_filter"` - `AllowSingleViolation bool` If true, one rule violation is allowed (classic Rule of Five). Defaults to false (all rules must pass). - `type SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponse struct{…}` Filter molecules by RDKit molecular descriptors. Each descriptor is constrained to a min/max range. Only descriptors you provide are checked — omitted descriptors are unconstrained. - `Type RdkitDescriptorFilter` - `const RdkitDescriptorFilterRdkitDescriptorFilter RdkitDescriptorFilter = "rdkit_descriptor_filter"` - `FractionCsp3 SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseFractionCsp3` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolLogp SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolLogp` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolWt SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolWt` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumAromaticRings SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumAromaticRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHAcceptors SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHAcceptors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHDonors SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHDonors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHeteroatoms SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHeteroatoms` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRings SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRotatableBonds SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRotatableBonds` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `Tpsa SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseTpsa` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `type SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCustomFilterResponse struct{…}` Filter molecules by custom SMARTS patterns. Molecules matching any pattern are rejected. - `Patterns []string` SMARTS patterns. Molecules matching any pattern are rejected. - `Type SmartsCustomFilter` - `const SmartsCustomFilterSmartsCustomFilter SmartsCustomFilter = "smarts_custom_filter"` - `type SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponse struct{…}` Filter molecules using a predefined SMARTS catalog of structural alerts. - `Catalog string` Predefined SMARTS catalog to apply. PAINS, BRENK, ChEMBL, and NIH catalogs reject known problematic substructures. - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPains SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsA SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_A"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsB SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_B"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsC SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_C"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogBrenk SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "BRENK"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChembl SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblBms SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_BMS"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblDundee SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Dundee"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblGlaxo SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Glaxo"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblInpharmatica SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Inpharmatica"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblLint SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_LINT"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblMlsmr SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_MLSMR"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblSureChEmbl SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_SureChEMBL"` - `const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogNih SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "NIH"` - `Type SmartsCatalogFilter` - `const SmartsCatalogFilterSmartsCatalogFilter SmartsCatalogFilter = "smarts_catalog_filter"` - `type SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmilesRegexFilterResponse struct{…}` Filter molecules by regex patterns on their SMILES representation. - `Patterns []string` Regex patterns applied to SMILES strings. Molecules matching any pattern are rejected. - `Type SmilesRegexFilter` - `const SmilesRegexFilterSmilesRegexFilter SmilesRegexFilter = "smiles_regex_filter"` - `Livemode bool` Whether this resource was created with a live API key. - `Pipeline Boltzmol` Pipeline used for small molecule library screen - `const BoltzmolBoltzmol Boltzmol = "boltzmol"` - `PipelineVersion String1_0` Pipeline version used for small molecule library screen - `const String1_01_0 String1_0 = "1.0"` - `Progress SmallMoleculeLibraryScreenResumeResponseProgress` - `NumMoleculesFailed int64` Number of accepted molecules that reached terminal failure during screening. - `NumMoleculesScreened int64` Number of accepted molecules that produced usable screening results. - `TotalMoleculesToScreen int64` Total number of molecules accepted into screening after server-side validation and filtering. - `LatestResultID string` ID of the most recently screened result - `RejectionSummary SmallMoleculeLibraryScreenResumeResponseProgressRejectionSummary` - `FilteredCount int64` Number of submitted molecules removed by server-side filtering rules. - `InvalidCount int64` Number of submitted molecules rejected as invalid input. - `StartedAt Time` - `Status SmallMoleculeLibraryScreenResumeResponseStatus` - `const SmallMoleculeLibraryScreenResumeResponseStatusPending SmallMoleculeLibraryScreenResumeResponseStatus = "pending"` - `const SmallMoleculeLibraryScreenResumeResponseStatusRunning SmallMoleculeLibraryScreenResumeResponseStatus = "running"` - `const SmallMoleculeLibraryScreenResumeResponseStatusSucceeded SmallMoleculeLibraryScreenResumeResponseStatus = "succeeded"` - `const SmallMoleculeLibraryScreenResumeResponseStatusFailed SmallMoleculeLibraryScreenResumeResponseStatus = "failed"` - `const SmallMoleculeLibraryScreenResumeResponseStatusStopped SmallMoleculeLibraryScreenResumeResponseStatus = "stopped"` - `StoppedAt Time` - `WorkspaceID string` Workspace ID - `IdempotencyKey string` Client-provided idempotency key ### Example ```go 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.SmallMolecule.LibraryScreen.Resume(context.TODO(), "id") if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.ID) } ``` #### Response ```json { "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": "boltzmol", "engine_version": "1.0", "error": { "code": "code", "message": "message", "details": {} }, "input": { "molecules": { "url": "https://example.com", "url_expires_at": "2019-12-27T18:11:19.117Z" }, "target": { "entities": [ { "chain_ids": [ "string" ], "type": "protein", "value": "value", "cyclic": true, "modifications": [ { "residue_index": 0, "type": "ccd", "value": "value" } ] } ], "bonds": [ { "atom1": { "atom_name": "atom_name", "chain_id": "chain_id", "type": "ligand_atom" }, "atom2": { "atom_name": "atom_name", "chain_id": "chain_id", "type": "ligand_atom" } } ], "constraints": [ { "binder_chain_id": "binder_chain_id", "contact_residues": { "A": [ 42, 43, 44, 67, 68, 69 ] }, "max_distance_angstrom": 0, "type": "pocket", "force": true } ], "pocket_residues": { "A": [ 42, 43, 44, 67, 68, 69 ] }, "reference_ligands": [ "string" ], "type": "no_template" }, "molecule_filters": { "boltz_smarts_catalog_filter_level": "recommended", "custom_filters": [ { "max_hba": 0, "max_hbd": 0, "max_logp": 0, "max_mw": 0, "type": "lipinski_filter", "allow_single_violation": true } ] } }, "livemode": true, "pipeline": "boltzmol", "pipeline_version": "1.0", "progress": { "num_molecules_failed": 0, "num_molecules_screened": 0, "total_molecules_to_screen": 0, "latest_result_id": "latest_result_id", "rejection_summary": { "filtered_count": 0, "invalid_count": 0 } }, "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" } ```