{ "components": { "schemas": { "AnyStructureGroup": { "additionalProperties": false, "properties": { "conditions": { "items": { "$ref": "#/components/schemas/StructureCondition" }, "maxItems": 16, "title": "Conditions", "type": "array" }, "minimum": { "default": 0, "minimum": 0.0, "title": "Minimum", "type": "integer" } }, "title": "AnyStructureGroup", "type": "object" }, "CheeseSearchRequest": { "additionalProperties": false, "description": "Stable public request for CHEESE exact product reranking.", "properties": { "database_id": { "maxLength": 128, "minLength": 1, "title": "Database Id", "type": "string" }, "include_synthons": { "default": false, "title": "Include Synthons", "type": "boolean" }, "limit": { "default": 20, "maximum": 200.0, "minimum": 1.0, "title": "Limit", "type": "integer" }, "query_smiles": { "maxLength": 2048, "minLength": 1, "title": "Query Smiles", "type": "string" }, "scorer": { "pattern": "^(shape|esp)$", "title": "Scorer", "type": "string" }, "shortlist_multiplier": { "default": 10, "description": "Candidate over-fetch multiplier; 0 disables over-fetch and scores exactly limit proposals, while preserving exact endpoint-specific product scoring.", "maximum": 200.0, "minimum": 0.0, "title": "Shortlist Multiplier", "type": "integer" } }, "required": [ "query_smiles", "database_id", "scorer" ], "title": "CheeseSearchRequest", "type": "object" }, "ConstraintExecution": { "properties": { "message": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "Message" }, "path": { "title": "Path", "type": "string" }, "status": { "enum": [ "exact_pushdown", "conservative_approximate_pushdown", "post_assembly_only", "unsupported" ], "title": "Status", "type": "string" } }, "required": [ "path", "status" ], "title": "ConstraintExecution", "type": "object" }, "Constraints": { "additionalProperties": false, "properties": { "presets": { "items": { "$ref": "#/components/schemas/PresetReference" }, "maxItems": 16, "title": "Presets", "type": "array" }, "properties": { "items": { "$ref": "#/components/schemas/PropertyCondition" }, "maxItems": 32, "title": "Properties", "type": "array" }, "reactions": { "items": { "additionalProperties": true, "type": "object" }, "maxItems": 16, "title": "Reactions", "type": "array" }, "relationships": { "items": { "$ref": "#/components/schemas/ScaffoldRelationship" }, "maxItems": 16, "title": "Relationships", "type": "array" }, "structures": { "$ref": "#/components/schemas/StructureConstraints" } }, "title": "Constraints", "type": "object" }, "CountConstraint": { "additionalProperties": false, "properties": { "max": { "anyOf": [ { "minimum": 0.0, "type": "integer" }, { "type": "null" } ], "title": "Max" }, "min": { "default": 1, "minimum": 0.0, "title": "Min", "type": "integer" } }, "title": "CountConstraint", "type": "object" }, "DatabaseSelection": { "additionalProperties": false, "properties": { "database_id": { "maxLength": 128, "minLength": 1, "title": "Database Id", "type": "string" }, "release_id": { "anyOf": [ { "maxLength": 128, "minLength": 1, "type": "string" }, { "type": "null" } ], "title": "Release Id" } }, "required": [ "database_id" ], "title": "DatabaseSelection", "type": "object" }, "DefaultSearchRequest": { "additionalProperties": false, "description": "Stable public request for fixed ECFP4/Tanimoto search.", "properties": { "database_id": { "maxLength": 128, "minLength": 1, "title": "Database Id", "type": "string" }, "include_synthons": { "default": false, "title": "Include Synthons", "type": "boolean" }, "limit": { "default": 20, "maximum": 200.0, "minimum": 1.0, "title": "Limit", "type": "integer" }, "query_smiles": { "maxLength": 2048, "minLength": 1, "title": "Query Smiles", "type": "string" }, "shortlist_multiplier": { "default": 10, "description": "Candidate over-fetch multiplier; 0 disables over-fetch and scores exactly limit proposals, while preserving exact endpoint-specific product scoring.", "maximum": 200.0, "minimum": 0.0, "title": "Shortlist Multiplier", "type": "integer" } }, "required": [ "query_smiles", "database_id" ], "title": "DefaultSearchRequest", "type": "object" }, "Execution": { "additionalProperties": false, "properties": { "quality": { "default": "balanced", "enum": [ "fast", "balanced" ], "title": "Quality", "type": "string" }, "seed": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "title": "Seed" }, "shortlist_multiplier": { "default": 10, "description": "Candidate over-fetch multiplier; 0 disables over-fetch and scores exactly the portfolio limit with the selected objective.", "maximum": 200.0, "minimum": 0.0, "title": "Shortlist Multiplier", "type": "integer" } }, "title": "Execution", "type": "object" }, "HTTPValidationError": { "properties": { "detail": { "items": { "$ref": "#/components/schemas/ValidationError" }, "title": "Detail", "type": "array" } }, "title": "HTTPValidationError", "type": "object" }, "LegacySubstructureRequest": { "additionalProperties": false, "properties": { "database_id": { "maxLength": 128, "minLength": 1, "title": "Database Id", "type": "string" }, "include_synthons": { "default": false, "title": "Include Synthons", "type": "boolean" }, "limit": { "default": 100, "maximum": 200.0, "minimum": 1.0, "title": "Limit", "type": "integer" }, "query_smiles": { "maxLength": 2048, "minLength": 1, "title": "Query Smiles", "type": "string" }, "timeout_seconds": { "default": 50, "maximum": 120.0, "minimum": 1.0, "title": "Timeout Seconds", "type": "integer" } }, "required": [ "query_smiles", "database_id" ], "title": "LegacySubstructureRequest", "type": "object" }, "Page": { "properties": { "data": { "items": { "additionalProperties": true, "type": "object" }, "title": "Data", "type": "array" }, "next_cursor": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "Next Cursor" } }, "required": [ "data" ], "title": "Page", "type": "object" }, "Portfolio": { "additionalProperties": false, "properties": { "limit": { "default": 100, "maximum": 1000.0, "minimum": 1.0, "title": "Limit", "type": "integer" }, "max_per_scaffold": { "anyOf": [ { "maximum": 1000.0, "minimum": 1.0, "type": "integer" }, { "type": "null" } ], "title": "Max Per Scaffold" } }, "title": "Portfolio", "type": "object" }, "PresetReference": { "additionalProperties": false, "properties": { "preset_id": { "maxLength": 128, "minLength": 1, "title": "Preset Id", "type": "string" }, "version": { "maxLength": 32, "minLength": 1, "title": "Version", "type": "string" } }, "required": [ "preset_id", "version" ], "title": "PresetReference", "type": "object" }, "PropertyCondition": { "additionalProperties": false, "properties": { "missing": { "const": "reject", "default": "reject", "title": "Missing", "type": "string" }, "operator": { "enum": [ "gt", "gte", "lt", "lte", "range" ], "title": "Operator", "type": "string" }, "property_id": { "maxLength": 256, "minLength": 1, "title": "Property Id", "type": "string" }, "required_fidelity": { "const": "exact_product", "default": "exact_product", "title": "Required Fidelity", "type": "string" }, "type": { "const": "property", "default": "property", "title": "Type", "type": "string" }, "units": { "maxLength": 32, "minLength": 1, "title": "Units", "type": "string" }, "value": { "anyOf": [ { "type": "number" }, { "$ref": "#/components/schemas/RangeValue" } ], "title": "Value" } }, "required": [ "property_id", "operator", "value", "units" ], "title": "PropertyCondition", "type": "object" }, "PropertyPreset": { "enum": [ "lipinski-ro5", "navigator-druglike-v1" ], "title": "PropertyPreset", "type": "string" }, "PropertyRange": { "properties": { "max": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "title": "Max" }, "max_inclusive": { "default": true, "title": "Max Inclusive", "type": "boolean" }, "min": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "title": "Min" }, "min_inclusive": { "default": true, "title": "Min Inclusive", "type": "boolean" } }, "title": "PropertyRange", "type": "object" }, "RangeValue": { "additionalProperties": false, "properties": { "lower": { "title": "Lower", "type": "number" }, "lower_inclusive": { "default": true, "title": "Lower Inclusive", "type": "boolean" }, "upper": { "title": "Upper", "type": "number" }, "upper_inclusive": { "default": true, "title": "Upper Inclusive", "type": "boolean" } }, "required": [ "lower", "upper" ], "title": "RangeValue", "type": "object" }, "RankedStrategy": { "additionalProperties": false, "properties": { "type": { "const": "ranked", "default": "ranked", "title": "Type", "type": "string" } }, "title": "RankedStrategy", "type": "object" }, "Reference": { "additionalProperties": false, "properties": { "id": { "pattern": "^[A-Za-z0-9._-]{1,128}$", "title": "Id", "type": "string" }, "structure": { "$ref": "#/components/schemas/Structure" } }, "required": [ "id", "structure" ], "title": "Reference", "type": "object" }, "RunInput": { "additionalProperties": false, "properties": { "id": { "pattern": "^[A-Za-z0-9._-]{1,128}$", "title": "Id", "type": "string" }, "references": { "items": { "$ref": "#/components/schemas/Reference" }, "maxItems": 32, "minItems": 1, "title": "References", "type": "array" } }, "required": [ "id", "references" ], "title": "RunInput", "type": "object" }, "RunItemResource": { "properties": { "attempt_count": { "default": 0, "title": "Attempt Count", "type": "integer" }, "completed_at": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "Completed At" }, "error": { "anyOf": [ { "additionalProperties": true, "type": "object" }, { "type": "null" } ], "title": "Error" }, "id": { "title": "Id", "type": "string" }, "input_index": { "title": "Input Index", "type": "integer" }, "result": { "anyOf": [ { "additionalProperties": true, "type": "object" }, { "type": "null" } ], "title": "Result" }, "started_at": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "Started At" }, "status": { "enum": [ "pending", "running", "succeeded", "failed", "cancelled" ], "title": "Status", "type": "string" }, "timing_ms": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "title": "Timing Ms" } }, "required": [ "id", "input_index", "status" ], "title": "RunItemResource", "type": "object" }, "RunLinks": { "properties": { "events": { "title": "Events", "type": "string" }, "items": { "title": "Items", "type": "string" }, "results": { "title": "Results", "type": "string" }, "self": { "title": "Self", "type": "string" } }, "required": [ "self", "items", "results", "events" ], "title": "RunLinks", "type": "object" }, "RunProgress": { "properties": { "cancelled": { "title": "Cancelled", "type": "integer" }, "failed": { "title": "Failed", "type": "integer" }, "pending": { "title": "Pending", "type": "integer" }, "running": { "title": "Running", "type": "integer" }, "succeeded": { "title": "Succeeded", "type": "integer" }, "total": { "title": "Total", "type": "integer" } }, "required": [ "total", "pending", "running", "succeeded", "failed", "cancelled" ], "title": "RunProgress", "type": "object" }, "RunResource": { "properties": { "created_at": { "title": "Created At", "type": "string" }, "expires_at": { "title": "Expires At", "type": "string" }, "id": { "title": "Id", "type": "string" }, "kind": { "enum": [ "selection", "selection_batch" ], "title": "Kind", "type": "string" }, "last_event_sequence": { "title": "Last Event Sequence", "type": "integer" }, "links": { "$ref": "#/components/schemas/RunLinks" }, "metadata": { "additionalProperties": { "type": "string" }, "title": "Metadata", "type": "object" }, "object": { "const": "run", "default": "run", "title": "Object", "type": "string" }, "progress": { "$ref": "#/components/schemas/RunProgress" }, "schema_version": { "const": "run/1", "default": "run/1", "title": "Schema Version", "type": "string" }, "specification_hash": { "title": "Specification Hash", "type": "string" }, "status": { "enum": [ "queued", "running", "completed", "completed_with_errors", "failed", "cancelling", "cancelled" ], "title": "Status", "type": "string" }, "updated_at": { "title": "Updated At", "type": "string" }, "warnings": { "items": { "additionalProperties": { "type": "string" }, "type": "object" }, "title": "Warnings", "type": "array" } }, "required": [ "id", "kind", "status", "created_at", "updated_at", "expires_at", "progress", "last_event_sequence", "specification_hash", "links" ], "title": "RunResource", "type": "object" }, "RunSpecification": { "additionalProperties": false, "properties": { "failure_policy": { "const": "continue", "default": "continue", "title": "Failure Policy", "type": "string" }, "items": { "items": { "$ref": "#/components/schemas/RunInput" }, "maxItems": 1000, "title": "Items", "type": "array" }, "kind": { "enum": [ "selection", "selection_batch" ], "title": "Kind", "type": "string" }, "metadata": { "additionalProperties": { "type": "string" }, "maxProperties": 32, "title": "Metadata", "type": "object" }, "schema_version": { "const": "run/1", "default": "run/1", "title": "Schema Version", "type": "string" }, "selection": { "anyOf": [ { "$ref": "#/components/schemas/SelectionDocument" }, { "type": "null" } ] }, "selection_template": { "anyOf": [ { "additionalProperties": true, "type": "object" }, { "type": "null" } ], "title": "Selection Template" } }, "required": [ "kind" ], "title": "RunSpecification", "type": "object" }, "SampleHit": { "properties": { "index": { "title": "Index", "type": "integer" }, "price": { "anyOf": [ { "exclusiveMinimum": 0.0, "type": "integer" }, { "type": "null" } ], "title": "Price" }, "product_id": { "title": "Product Id", "type": "string" }, "properties": { "anyOf": [ { "additionalProperties": { "type": "number" }, "type": "object" }, { "type": "null" } ], "title": "Properties" }, "reaction_id": { "title": "Reaction Id", "type": "string" }, "smiles": { "title": "Smiles", "type": "string" }, "synthons": { "anyOf": [ { "items": { "$ref": "#/components/schemas/SynthonProvenance" }, "type": "array" }, { "type": "null" } ], "title": "Synthons" } }, "required": [ "index", "smiles", "product_id", "reaction_id" ], "title": "SampleHit", "type": "object" }, "SampleRequest": { "additionalProperties": false, "properties": { "count": { "default": 100, "maximum": 1000.0, "minimum": 1.0, "title": "Count", "type": "integer" }, "database_id": { "maxLength": 128, "minLength": 1, "title": "Database Id", "type": "string" }, "include_properties": { "default": false, "title": "Include Properties", "type": "boolean" }, "include_synthons": { "default": false, "title": "Include Synthons", "type": "boolean" }, "property_constraints": { "additionalProperties": { "$ref": "#/components/schemas/PropertyRange" }, "maxProperties": 17, "title": "Property Constraints", "type": "object" }, "seed": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "title": "Seed" } }, "required": [ "database_id" ], "title": "SampleRequest", "type": "object" }, "SampleResponse": { "properties": { "database_id": { "title": "Database Id", "type": "string" }, "database_release": { "title": "Database Release", "type": "string" }, "deduplicated": { "default": 0, "title": "Deduplicated", "type": "integer" }, "requested": { "title": "Requested", "type": "integer" }, "results": { "items": { "$ref": "#/components/schemas/SampleHit" }, "title": "Results", "type": "array" }, "returned": { "title": "Returned", "type": "integer" }, "sampling_method": { "default": "route_product_tuple", "title": "Sampling Method", "type": "string" }, "sampling_version": { "default": "1", "title": "Sampling Version", "type": "string" }, "seed": { "title": "Seed", "type": "integer" }, "warnings": { "items": { "additionalProperties": { "type": "string" }, "type": "object" }, "title": "Warnings", "type": "array" } }, "required": [ "database_id", "database_release", "seed", "requested", "returned", "results" ], "title": "SampleResponse", "type": "object" }, "SampleStrategy": { "additionalProperties": false, "properties": { "distribution": { "default": "route_product_tuple", "enum": [ "route_product_tuple", "eligible_row" ], "title": "Distribution", "type": "string" }, "type": { "const": "sample", "default": "sample", "title": "Type", "type": "string" } }, "title": "SampleStrategy", "type": "object" }, "ScaffoldRelationship": { "additionalProperties": false, "properties": { "method_id": { "const": "rdkit.bemis_murcko", "title": "Method Id", "type": "string" }, "operator": { "enum": [ "different", "same" ], "title": "Operator", "type": "string" }, "reference_id": { "pattern": "^[A-Za-z0-9._-]{1,128}$", "title": "Reference Id", "type": "string" }, "type": { "const": "scaffold_relation", "default": "scaffold_relation", "title": "Type", "type": "string" } }, "required": [ "reference_id", "method_id", "operator" ], "title": "ScaffoldRelationship", "type": "object" }, "ScorerName": { "enum": [ "morgan", "shape", "esp" ], "title": "ScorerName", "type": "string" }, "SearchCounts": { "properties": { "additive_property_dropped": { "default": 0, "title": "Additive Property Dropped", "type": "integer" }, "admet_acquisition_dropped": { "default": 0, "title": "Admet Acquisition Dropped", "type": "integer" }, "admet_out_of_domain": { "default": 0, "title": "Admet Out Of Domain", "type": "integer" }, "assembled": { "default": 0, "title": "Assembled", "type": "integer" }, "duplicate_products": { "default": 0, "title": "Duplicate Products", "type": "integer" }, "duplicate_tuples": { "default": 0, "title": "Duplicate Tuples", "type": "integer" }, "exact_constraint_dropped": { "default": 0, "title": "Exact Constraint Dropped", "type": "integer" }, "exact_property_dropped": { "default": 0, "title": "Exact Property Dropped", "type": "integer" }, "invalid": { "default": 0, "title": "Invalid", "type": "integer" }, "property_approximation_unavailable": { "default": 0, "title": "Property Approximation Unavailable", "type": "integer" }, "proposed": { "default": 0, "title": "Proposed", "type": "integer" }, "returned": { "default": 0, "title": "Returned", "type": "integer" } }, "title": "SearchCounts", "type": "object" }, "SearchHit": { "properties": { "admet_acquisition_scores": { "anyOf": [ { "additionalProperties": { "type": "number" }, "type": "object" }, { "type": "null" } ], "title": "Admet Acquisition Scores" }, "admet_in_domain": { "anyOf": [ { "type": "boolean" }, { "type": "null" } ], "title": "Admet In Domain" }, "approximate_properties": { "anyOf": [ { "additionalProperties": { "type": "number" }, "type": "object" }, { "type": "null" } ], "title": "Approximate Properties" }, "constraint_evidence": { "anyOf": [ { "items": { "additionalProperties": true, "type": "object" }, "type": "array" }, { "type": "null" } ], "title": "Constraint Evidence" }, "metric": { "title": "Metric", "type": "string" }, "price": { "anyOf": [ { "exclusiveMinimum": 0.0, "type": "integer" }, { "type": "null" } ], "title": "Price" }, "product_id": { "title": "Product Id", "type": "string" }, "properties": { "anyOf": [ { "additionalProperties": { "type": "number" }, "type": "object" }, { "type": "null" } ], "title": "Properties" }, "proposal_score": { "title": "Proposal Score", "type": "number" }, "rank": { "title": "Rank", "type": "integer" }, "reaction_id": { "title": "Reaction Id", "type": "string" }, "score": { "title": "Score", "type": "number" }, "smiles": { "title": "Smiles", "type": "string" }, "synthons": { "anyOf": [ { "items": { "$ref": "#/components/schemas/SynthonProvenance" }, "type": "array" }, { "type": "null" } ], "title": "Synthons" } }, "required": [ "rank", "smiles", "score", "metric", "proposal_score", "product_id", "reaction_id" ], "title": "SearchHit", "type": "object" }, "SearchResponse": { "properties": { "admet_acquisition_models": { "additionalProperties": { "type": "string" }, "title": "Admet Acquisition Models", "type": "object" }, "admet_acquisition_semantics": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "Admet Acquisition Semantics" }, "counts": { "$ref": "#/components/schemas/SearchCounts" }, "database_id": { "title": "Database Id", "type": "string" }, "database_release": { "title": "Database Release", "type": "string" }, "effective_shortlist": { "title": "Effective Shortlist", "type": "integer" }, "engine_version": { "title": "Engine Version", "type": "string" }, "exact_property_postfilter": { "default": true, "title": "Exact Property Postfilter", "type": "boolean" }, "metric": { "title": "Metric", "type": "string" }, "model_version": { "title": "Model Version", "type": "string" }, "property_constraints": { "additionalProperties": { "$ref": "#/components/schemas/PropertyRange" }, "title": "Property Constraints", "type": "object" }, "property_preset": { "anyOf": [ { "$ref": "#/components/schemas/PropertyPreset" }, { "type": "null" } ] }, "query_smiles": { "title": "Query Smiles", "type": "string" }, "request_id": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "Request Id" }, "results": { "items": { "$ref": "#/components/schemas/SearchHit" }, "title": "Results", "type": "array" }, "scorer": { "$ref": "#/components/schemas/ScorerName" }, "shortlist_multiplier": { "title": "Shortlist Multiplier", "type": "integer" }, "timing_ms": { "$ref": "#/components/schemas/SearchTimings" }, "warnings": { "items": { "additionalProperties": { "type": "string" }, "type": "object" }, "title": "Warnings", "type": "array" } }, "required": [ "query_smiles", "database_id", "database_release", "model_version", "engine_version", "scorer", "metric", "shortlist_multiplier", "effective_shortlist", "results", "counts", "timing_ms" ], "title": "SearchResponse", "type": "object" }, "SearchTimings": { "properties": { "assembly_and_scoring": { "default": 0.0, "title": "Assembly And Scoring", "type": "number" }, "proposal": { "default": 0.0, "title": "Proposal", "type": "number" }, "query": { "default": 0.0, "title": "Query", "type": "number" }, "total": { "default": 0.0, "title": "Total", "type": "number" } }, "title": "SearchTimings", "type": "object" }, "SelectionDocument": { "additionalProperties": false, "description": "Portable, replayable selection intent.", "properties": { "constraints": { "$ref": "#/components/schemas/Constraints" }, "database": { "$ref": "#/components/schemas/DatabaseSelection" }, "execution": { "$ref": "#/components/schemas/Execution" }, "include": { "items": { "enum": [ "properties", "constraint_evidence", "objective_components", "execution_plan", "synthons", "match_evidence" ], "type": "string" }, "title": "Include", "type": "array" }, "objectives": { "items": { "$ref": "#/components/schemas/SimilarityObjective" }, "maxItems": 16, "title": "Objectives", "type": "array" }, "portfolio": { "$ref": "#/components/schemas/Portfolio" }, "references": { "items": { "$ref": "#/components/schemas/Reference" }, "maxItems": 32, "title": "References", "type": "array" }, "schema_version": { "const": "molecule-selection/1", "default": "molecule-selection/1", "title": "Schema Version", "type": "string" }, "strategy": { "discriminator": { "mapping": { "ranked": "#/components/schemas/RankedStrategy", "sample": "#/components/schemas/SampleStrategy" }, "propertyName": "type" }, "oneOf": [ { "$ref": "#/components/schemas/RankedStrategy" }, { "$ref": "#/components/schemas/SampleStrategy" } ], "title": "Strategy" } }, "required": [ "database", "strategy" ], "title": "SelectionDocument", "type": "object" }, "SelectionEstimate": { "properties": { "coverage": { "additionalProperties": true, "title": "Coverage", "type": "object" }, "execution_tier": { "enum": [ "synchronous", "durable" ], "title": "Execution Tier", "type": "string" }, "normalized_selection": { "$ref": "#/components/schemas/SelectionDocument" }, "reusable_run_request": { "anyOf": [ { "additionalProperties": true, "type": "object" }, { "type": "null" } ], "title": "Reusable Run Request" }, "selection_hash": { "title": "Selection Hash", "type": "string" }, "warnings": { "items": { "$ref": "#/components/schemas/WarningMessage" }, "title": "Warnings", "type": "array" }, "work": { "additionalProperties": { "anyOf": [ { "type": "integer" }, { "type": "number" }, { "type": "string" } ] }, "title": "Work", "type": "object" } }, "required": [ "normalized_selection", "selection_hash", "execution_tier", "work" ], "title": "SelectionEstimate", "type": "object" }, "SelectionResponse": { "additionalProperties": true, "properties": { "counts": { "additionalProperties": true, "title": "Counts", "type": "object" }, "database_release": { "title": "Database Release", "type": "string" }, "execution_plan": { "anyOf": [ { "additionalProperties": true, "type": "object" }, { "type": "null" } ], "title": "Execution Plan" }, "id": { "title": "Id", "type": "string" }, "normalized_selection": { "$ref": "#/components/schemas/SelectionDocument" }, "object": { "const": "selection", "default": "selection", "title": "Object", "type": "string" }, "request_id": { "title": "Request Id", "type": "string" }, "results": { "items": { "additionalProperties": true, "type": "object" }, "title": "Results", "type": "array" }, "selection_hash": { "title": "Selection Hash", "type": "string" }, "status": { "enum": [ "completed", "completed_with_warnings" ], "title": "Status", "type": "string" }, "timing_ms": { "additionalProperties": { "type": "number" }, "title": "Timing Ms", "type": "object" }, "warnings": { "items": { "additionalProperties": true, "type": "object" }, "title": "Warnings", "type": "array" } }, "required": [ "id", "status", "request_id", "selection_hash", "normalized_selection", "database_release" ], "title": "SelectionResponse", "type": "object" }, "SelectionValidation": { "properties": { "constraint_execution": { "items": { "$ref": "#/components/schemas/ConstraintExecution" }, "title": "Constraint Execution", "type": "array" }, "normalized_selection": { "$ref": "#/components/schemas/SelectionDocument" }, "selection_hash": { "title": "Selection Hash", "type": "string" }, "valid": { "title": "Valid", "type": "boolean" }, "warnings": { "items": { "additionalProperties": { "type": "string" }, "type": "object" }, "title": "Warnings", "type": "array" } }, "required": [ "valid", "normalized_selection", "selection_hash" ], "title": "SelectionValidation", "type": "object" }, "SimilarityObjective": { "additionalProperties": false, "properties": { "direction": { "const": "maximize", "default": "maximize", "title": "Direction", "type": "string" }, "metric_id": { "enum": [ "rdkit.ecfp4_tanimoto", "cheese.shape", "cheese.electrostatic" ], "title": "Metric Id", "type": "string" }, "reference_id": { "pattern": "^[A-Za-z0-9._-]{1,128}$", "title": "Reference Id", "type": "string" }, "type": { "const": "similarity", "default": "similarity", "title": "Type", "type": "string" } }, "required": [ "reference_id", "metric_id" ], "title": "SimilarityObjective", "type": "object" }, "Structure": { "additionalProperties": false, "properties": { "format": { "$ref": "#/components/schemas/StructureFormat" }, "value": { "maxLength": 2048, "minLength": 1, "title": "Value", "type": "string" } }, "required": [ "format", "value" ], "title": "Structure", "type": "object" }, "StructureCondition": { "additionalProperties": false, "properties": { "count": { "$ref": "#/components/schemas/CountConstraint" }, "id": { "anyOf": [ { "pattern": "^[A-Za-z0-9._-]{1,128}$", "type": "string" }, { "type": "null" } ], "title": "Id" }, "pattern_id": { "anyOf": [ { "maxLength": 256, "minLength": 1, "type": "string" }, { "type": "null" } ], "title": "Pattern Id" }, "query": { "anyOf": [ { "$ref": "#/components/schemas/Structure" }, { "type": "null" } ] }, "relation": { "const": "contains", "default": "contains", "title": "Relation", "type": "string" }, "type": { "const": "structure", "default": "structure", "title": "Type", "type": "string" } }, "title": "StructureCondition", "type": "object" }, "StructureConstraints": { "additionalProperties": false, "properties": { "all": { "items": { "$ref": "#/components/schemas/StructureCondition" }, "maxItems": 16, "title": "All", "type": "array" }, "any": { "$ref": "#/components/schemas/AnyStructureGroup" }, "none": { "items": { "$ref": "#/components/schemas/StructureCondition" }, "maxItems": 16, "title": "None", "type": "array" } }, "title": "StructureConstraints", "type": "object" }, "StructureFormat": { "enum": [ "smiles", "smarts" ], "title": "StructureFormat", "type": "string" }, "SubstructureQuery": { "additionalProperties": false, "properties": { "format": { "pattern": "^(smiles|smarts)$", "title": "Format", "type": "string" }, "value": { "maxLength": 2048, "minLength": 1, "title": "Value", "type": "string" } }, "required": [ "format", "value" ], "title": "SubstructureQuery", "type": "object" }, "SubstructureSearchCounts": { "properties": { "duplicate_products": { "default": 0, "title": "Duplicate Products", "type": "integer" }, "exact_mismatches": { "default": 0, "title": "Exact Mismatches", "type": "integer" }, "invalid": { "default": 0, "title": "Invalid", "type": "integer" }, "native_candidates": { "default": 0, "title": "Native Candidates", "type": "integer" }, "returned": { "default": 0, "title": "Returned", "type": "integer" } }, "title": "SubstructureSearchCounts", "type": "object" }, "SubstructureSearchHit": { "properties": { "matched_atom_indices": { "items": { "type": "integer" }, "title": "Matched Atom Indices", "type": "array" }, "matched_bond_indices": { "items": { "type": "integer" }, "title": "Matched Bond Indices", "type": "array" }, "price": { "anyOf": [ { "exclusiveMinimum": 0.0, "type": "integer" }, { "type": "null" } ], "title": "Price" }, "product_id": { "title": "Product Id", "type": "string" }, "rank": { "title": "Rank", "type": "integer" }, "reaction_id": { "title": "Reaction Id", "type": "string" }, "smiles": { "title": "Smiles", "type": "string" }, "synthons": { "anyOf": [ { "items": { "$ref": "#/components/schemas/SynthonProvenance" }, "type": "array" }, { "type": "null" } ], "title": "Synthons" } }, "required": [ "rank", "smiles", "product_id", "reaction_id", "matched_atom_indices", "matched_bond_indices" ], "title": "SubstructureSearchHit", "type": "object" }, "SubstructureSearchRequest": { "additionalProperties": false, "description": "Exact positive substructure search over assembled products.", "properties": { "database_id": { "maxLength": 128, "minLength": 1, "title": "Database Id", "type": "string" }, "include_synthons": { "default": false, "title": "Include Synthons", "type": "boolean" }, "limit": { "default": 100, "maximum": 200.0, "minimum": 1.0, "title": "Limit", "type": "integer" }, "query": { "$ref": "#/components/schemas/SubstructureQuery" }, "timeout_seconds": { "default": 50, "maximum": 120.0, "minimum": 1.0, "title": "Timeout Seconds", "type": "integer" } }, "required": [ "query", "database_id" ], "title": "SubstructureSearchRequest", "type": "object" }, "SubstructureSearchResponse": { "properties": { "available_products": { "title": "Available Products", "type": "integer" }, "available_reactions": { "title": "Available Reactions", "type": "integer" }, "counts": { "$ref": "#/components/schemas/SubstructureSearchCounts" }, "coverage_fraction": { "title": "Coverage Fraction", "type": "number" }, "database_id": { "title": "Database Id", "type": "string" }, "database_release": { "title": "Database Release", "type": "string" }, "engine_version": { "title": "Engine Version", "type": "string" }, "indexed_products": { "title": "Indexed Products", "type": "integer" }, "indexed_reactions": { "title": "Indexed Reactions", "type": "integer" }, "metric": { "default": "exact assembled-product substructure", "title": "Metric", "type": "string" }, "query": { "anyOf": [ { "$ref": "#/components/schemas/SubstructureQuery" }, { "type": "null" } ] }, "query_smiles": { "title": "Query Smiles", "type": "string" }, "results": { "items": { "$ref": "#/components/schemas/SubstructureSearchHit" }, "title": "Results", "type": "array" }, "timed_out": { "title": "Timed Out", "type": "boolean" }, "timing_ms": { "$ref": "#/components/schemas/SearchTimings" }, "warnings": { "items": { "additionalProperties": { "type": "string" }, "type": "object" }, "title": "Warnings", "type": "array" } }, "required": [ "query_smiles", "database_id", "database_release", "engine_version", "results", "counts", "timing_ms", "indexed_reactions", "available_reactions", "indexed_products", "available_products", "coverage_fraction", "timed_out" ], "title": "SubstructureSearchResponse", "type": "object" }, "SynthonProvenance": { "properties": { "slot": { "title": "Slot", "type": "integer" }, "smiles": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "Smiles" }, "synthon_id": { "title": "Synthon Id", "type": "string" } }, "required": [ "slot", "synthon_id" ], "title": "SynthonProvenance", "type": "object" }, "ValidationError": { "properties": { "ctx": { "title": "Context", "type": "object" }, "input": { "title": "Input" }, "loc": { "items": { "anyOf": [ { "type": "string" }, { "type": "integer" } ] }, "title": "Location", "type": "array" }, "msg": { "title": "Message", "type": "string" }, "type": { "title": "Error Type", "type": "string" } }, "required": [ "loc", "msg", "type" ], "title": "ValidationError", "type": "object" }, "WarningMessage": { "properties": { "code": { "title": "Code", "type": "string" }, "message": { "title": "Message", "type": "string" } }, "required": [ "code", "message" ], "title": "WarningMessage", "type": "object" } }, "securitySchemes": { "APIKeyHeader": { "in": "header", "name": "x-api-key", "type": "apiKey" } } }, "info": { "contact": { "name": "DeepMedChem", "url": "https://docs.deepmedchem.com/" }, "description": "Use the default search for ECFP4/Tanimoto neighbors, CHEESE search for shape or electrostatic reranking, substructure search for exact matching, and selections for composable scientific intent.", "summary": "Versioned chemical-space search and molecule selection API.", "title": "DeepMedChem CHEESE API", "version": "0.2.0" }, "openapi": "3.1.0", "paths": { "/api/v2/catalog": { "get": { "operationId": "listChemicalSpaces", "parameters": [ { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "responses": { "200": { "content": { "application/json": { "schema": { "additionalProperties": true, "title": "Response Listchemicalspaces", "type": "object" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Catalog", "tags": [ "Catalog" ] } }, "/api/v2/runs": { "get": { "operationId": "listRuns", "parameters": [ { "in": "query", "name": "cursor", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "Cursor" } }, { "in": "query", "name": "limit", "required": false, "schema": { "default": 50, "title": "Limit", "type": "integer" } }, { "in": "query", "name": "status_filter", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "Status Filter" } }, { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/Page" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "List Runs", "tags": [ "Runs" ] }, "post": { "operationId": "createRun", "parameters": [ { "in": "header", "name": "Idempotency-Key", "required": false, "schema": { "anyOf": [ { "maxLength": 256, "minLength": 1, "type": "string" }, { "type": "null" } ], "title": "Idempotency-Key" } }, { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "requestBody": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/RunSpecification" } } }, "required": true }, "responses": { "202": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/RunResource" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Create Run", "tags": [ "Runs" ] } }, "/api/v2/runs/{run_id}": { "get": { "operationId": "retrieveRun", "parameters": [ { "in": "path", "name": "run_id", "required": true, "schema": { "title": "Run Id", "type": "string" } }, { "in": "header", "name": "If-None-Match", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "If-None-Match" } }, { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/RunResource" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Retrieve Run", "tags": [ "Runs" ] } }, "/api/v2/runs/{run_id}/events": { "get": { "operationId": "listRunEvents", "parameters": [ { "in": "path", "name": "run_id", "required": true, "schema": { "title": "Run Id", "type": "string" } }, { "in": "query", "name": "after", "required": false, "schema": { "default": 0, "title": "After", "type": "integer" } }, { "in": "query", "name": "limit", "required": false, "schema": { "default": 200, "title": "Limit", "type": "integer" } }, { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/Page" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "List Run Events", "tags": [ "Runs" ] } }, "/api/v2/runs/{run_id}/items": { "get": { "operationId": "listRunItems", "parameters": [ { "in": "path", "name": "run_id", "required": true, "schema": { "title": "Run Id", "type": "string" } }, { "in": "query", "name": "cursor", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "Cursor" } }, { "in": "query", "name": "limit", "required": false, "schema": { "default": 100, "title": "Limit", "type": "integer" } }, { "in": "query", "name": "status_filter", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "Status Filter" } }, { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/Page" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "List Run Items", "tags": [ "Runs" ] } }, "/api/v2/runs/{run_id}/items/{item_id}": { "get": { "operationId": "retrieveRunItem", "parameters": [ { "in": "path", "name": "run_id", "required": true, "schema": { "title": "Run Id", "type": "string" } }, { "in": "path", "name": "item_id", "required": true, "schema": { "title": "Item Id", "type": "string" } }, { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/RunItemResource" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Retrieve Run Item", "tags": [ "Runs" ] } }, "/api/v2/runs/{run_id}/results": { "get": { "operationId": "listRunResults", "parameters": [ { "in": "path", "name": "run_id", "required": true, "schema": { "title": "Run Id", "type": "string" } }, { "in": "query", "name": "cursor", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "Cursor" } }, { "in": "query", "name": "limit", "required": false, "schema": { "default": 100, "title": "Limit", "type": "integer" } }, { "in": "query", "name": "order", "required": false, "schema": { "default": "completion", "title": "Order", "type": "string" } }, { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/Page" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "List Run Results", "tags": [ "Runs" ] } }, "/api/v2/runs/{run_id}:cancel": { "post": { "operationId": "cancelRun", "parameters": [ { "in": "path", "name": "run_id", "required": true, "schema": { "title": "Run Id", "type": "string" } }, { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/RunResource" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Cancel Run", "tags": [ "Runs" ] } }, "/api/v2/runs:estimate": { "post": { "operationId": "estimateRun", "parameters": [ { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "requestBody": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/RunSpecification" } } }, "required": true }, "responses": { "200": { "content": { "application/json": { "schema": { "additionalProperties": true, "title": "Response Estimaterun", "type": "object" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Estimate Run", "tags": [ "Runs" ] } }, "/api/v2/sample": { "post": { "operationId": "sampleMolecules", "parameters": [ { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "requestBody": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/SampleRequest" } } }, "required": true }, "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/SampleResponse" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Sample molecules from one chemical space", "tags": [ "Sampling" ] } }, "/api/v2/search": { "post": { "operationId": "searchSynthonOR", "parameters": [ { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "requestBody": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/DefaultSearchRequest" } } }, "required": true }, "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/SearchResponse" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Find ECFP4/Tanimoto neighbors", "tags": [ "Search" ] } }, "/api/v2/search_cheese": { "post": { "operationId": "searchCheese", "parameters": [ { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "requestBody": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/CheeseSearchRequest" } } }, "required": true }, "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/SearchResponse" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Rerank candidates by CHEESE shape or electrostatic similarity", "tags": [ "Search" ] } }, "/api/v2/search_substructure": { "post": { "operationId": "searchSubstructure", "parameters": [ { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "requestBody": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/SubstructureSearchRequest" } } }, "required": true }, "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/SubstructureSearchResponse" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Find exact assembled-product substructure matches", "tags": [ "Search" ] } }, "/api/v2/selections": { "post": { "operationId": "createSelection", "parameters": [ { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "requestBody": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/SelectionDocument" } } }, "required": true }, "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/SelectionResponse" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Create Selection", "tags": [ "Selections" ] } }, "/api/v2/selections:estimate": { "post": { "operationId": "estimateSelection", "parameters": [ { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "requestBody": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/SelectionDocument" } } }, "required": true }, "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/SelectionEstimate" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Estimate Selection", "tags": [ "Selections" ] } }, "/api/v2/selections:validate": { "post": { "operationId": "validateSelection", "parameters": [ { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "requestBody": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/SelectionDocument" } } }, "required": true }, "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/SelectionValidation" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Validate Selection", "tags": [ "Selections" ] } }, "/api/v2/substructure": { "post": { "deprecated": true, "operationId": "searchSubstructureLegacy", "parameters": [ { "in": "header", "name": "x-dmc-client", "required": false, "schema": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "title": "X-Dmc-Client" } } ], "requestBody": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/LegacySubstructureRequest" } } }, "required": true }, "responses": { "200": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/SubstructureSearchResponse" } } }, "description": "Successful Response" }, "422": { "content": { "application/json": { "schema": { "$ref": "#/components/schemas/HTTPValidationError" } } }, "description": "Validation Error" } }, "security": [ { "APIKeyHeader": [] } ], "summary": "Legacy Substructure Search", "tags": [ "Deprecated" ] } }, "/health/live": { "get": { "operationId": "getLiveness", "responses": { "200": { "content": { "application/json": { "schema": { "additionalProperties": true, "title": "Response Getliveness", "type": "object" } } }, "description": "Successful Response" } }, "summary": "Live", "tags": [ "Operations" ] } }, "/health/ready": { "get": { "operationId": "getReadiness", "responses": { "200": { "content": { "application/json": { "schema": { "additionalProperties": true, "title": "Response Getreadiness", "type": "object" } } }, "description": "Successful Response" } }, "summary": "Ready", "tags": [ "Operations" ] } } } }