app: description: '' icon: 🤖 icon_background: '#FFEAD5' mode: advanced-chat name: CECs_annotating use_icon_as_answer_icon: false dependencies: - current_identifier: null type: marketplace value: marketplace_plugin_unique_identifier: langgenius/openai:0.2.6@e2665624a156f52160927bceac9e169bd7e5ae6b936ae82575e14c90af390e6e version: null kind: app version: 0.4.0 workflow: conversation_variables: [] environment_variables: [] features: file_upload: allowed_file_extensions: - .JPG - .JPEG - .PNG - .GIF - .WEBP - .SVG allowed_file_types: - image allowed_file_upload_methods: - local_file - remote_url enabled: false fileUploadConfig: audio_file_size_limit: 50 batch_count_limit: 5 file_size_limit: 15 image_file_size_limit: 10 video_file_size_limit: 100 workflow_file_upload_limit: 10 image: enabled: false number_limits: 3 transfer_methods: - local_file - remote_url number_limits: 3 opening_statement: '' retriever_resource: enabled: true sensitive_word_avoidance: enabled: false speech_to_text: enabled: false suggested_questions: [] suggested_questions_after_answer: enabled: false text_to_speech: enabled: false language: '' voice: '' graph: edges: - data: isInLoop: false sourceType: llm targetType: code id: 1760433170399-source-1760431395870-target selected: false source: '1760433170399' sourceHandle: source target: '1760431395870' targetHandle: target type: custom zIndex: 0 - data: isInIteration: false isInLoop: false sourceType: start targetType: llm id: 1760360355141-source-1764831451652-target selected: false source: '1760360355141' sourceHandle: source target: '1764831451652' targetHandle: target type: custom zIndex: 0 - data: isInLoop: false sourceType: start targetType: llm id: 1760360355141-source-1760433170399-target selected: false source: '1760360355141' sourceHandle: source target: '1760433170399' targetHandle: target type: custom zIndex: 0 - data: isInLoop: false sourceType: start targetType: knowledge-retrieval id: 1760360355141-source-1763020657891-target selected: false source: '1760360355141' sourceHandle: source target: '1763020657891' targetHandle: target type: custom zIndex: 0 - data: isInIteration: false isInLoop: false sourceType: code targetType: tool id: 1760431395870-source-1764862201148-target selected: false source: '1760431395870' sourceHandle: source target: '1764862201148' targetHandle: target type: custom zIndex: 0 - data: isInLoop: false sourceType: code targetType: tool id: 1764831538955-source-1764904930952-target selected: false source: '1764831538955' sourceHandle: source target: '1764904930952' targetHandle: target type: custom zIndex: 0 - data: isInLoop: false sourceType: llm targetType: code id: 1764831451652-source-1764831538955-target source: '1764831451652' sourceHandle: source target: '1764831538955' targetHandle: target type: custom zIndex: 0 - data: isInLoop: false sourceType: tool targetType: llm id: 1764904930952-source-1766991784354-target selected: false source: '1764904930952' sourceHandle: source target: '1766991784354' targetHandle: target type: custom zIndex: 0 - data: isInLoop: false sourceType: tool targetType: llm id: 1764862201148-source-1766991784354-target selected: false source: '1764862201148' sourceHandle: source target: '1766991784354' targetHandle: target type: custom zIndex: 0 - data: isInLoop: false sourceType: knowledge-retrieval targetType: llm id: 1763020657891-source-1766991784354-target selected: false source: '1763020657891' sourceHandle: source target: '1766991784354' targetHandle: target type: custom zIndex: 0 - data: isInIteration: false isInLoop: false sourceType: llm targetType: answer id: 1766991784354-source-1767855070087-target selected: false source: '1766991784354' sourceHandle: source target: '1767855070087' targetHandle: target type: custom zIndex: 0 nodes: - data: selected: false title: start type: start variables: [] height: 52 id: '1760360355141' position: x: 12.361104149871096 y: 251 positionAbsolute: x: 12.361104149871096 y: 251 selected: false sourcePosition: right targetPosition: left type: custom width: 242 - data: code: "import re\n\ndef main(arg1: str) -> dict:\n arg1 = re.sub(r'\\\ s*', '', arg1)\n arg1 = arg1.replace('\\n', ' ')\n sql_pattern\ \ = r'(?:(?!).)*?'\n matches = re.findall(sql_pattern,\ \ arg1, re.DOTALL)\n if matches:\n last_sql_tag = matches[-1].strip()\n\ \ pure_sql = last_sql_tag.replace('', '').replace('',\ \ '').strip()\n return {\"result\": pure_sql}\n else:\n \ \ return {\"error\": \"No SQL statement wrapped in tags found\"}" code_language: python3 outputs: result: children: null type: string selected: false title: executecode2 type: code variables: - value_selector: - '1760433170399' - text value_type: string variable: arg1 height: 52 id: '1760431395870' position: x: 632 y: 251 positionAbsolute: x: 632 y: 251 selected: false sourcePosition: right targetPosition: left type: custom width: 242 - data: context: enabled: true variable_selector: - sys - query model: completion_params: {} mode: chat name: gpt-5 provider: langgenius/openai/openai prompt_template: - id: abc810d5-7d5d-486e-9c65-26a8e231aa2a role: system text: '# Role You are a professional MySQL generation assistant, specializing in generating SQL statements for the 【pubchemlite_exposomics_20251226】 database. Please generate SQL query statements based on user requirements {{#context#}}. You must strictly follow the requirements below and are not allowed to deviate from the rules or generate irrelevant content. # Core Rules - Must convert users'' natural language questions into valid MySQL query statements that only target the "local compound database". Forbidden to generate write operations such as creating tables, modifying tables, or deleting data; only SELECT queries are supported. - The generated MySQL statements must be completely enclosed within and tags. Necessary explanations can be added outside the tags (non-mandatory), but only pure SQL statements should be kept inside the tags. - Only allowed to use existing tables in the current compound database (fixed table name: pubchemlite_ccs) and the fields XLogP, BioPathway, ToxicityInfo, KnownUse, DisorderDisease. Forbidden to generate irrelevant tables or fields on your own; field spellings must strictly correspond, no errors, additions, or deletions allowed. - If the user''s question does not specify query conditions, default to querying the above five columns of information for all compounds. If other fields are involved, you must explain outside the tags: "Currently only the XLogP, BioPathway, ToxicityInfo, KnownUse, and DisorderDisease columns are supported for querying; other fields cannot be queried", and do not generate invalid SQL. # Database Table Relationship Description The current compound database only involves a single compound data table (no multi-table associations). All queries are based on this single table, and multi-table operations such as JOIN are not required. # Example Reference 1. User question: “1,2,4-trichlorobenzene” Generated result: SELECT CompoundName, XLogP, BioPathway, ToxicityInfo, KnownUse, DisorderDisease FROM pubchemlite_exposomics_20251226 WHERE CompoundName = ''1,2,4-trichlorobenzene'' LIMIT 10 ' selected: false title: LLM_pubchemlite type: llm vision: enabled: false height: 94 id: '1760433170399' position: x: 331 y: 251 positionAbsolute: x: 331 y: 251 selected: true sourcePosition: right targetPosition: left type: custom width: 242 - data: dataset_ids: - CuV6X2iaXQgYHKfOjA5DAlyvVPpmF6fPFkrgIBjHqUpD7ENMHgaNSYgwMFm2I99Y multiple_retrieval_config: reranking_enable: false reranking_mode: reranking_model score_threshold: null top_k: 4 query_variable_selector: - '1760360355141' - sys.query retrieval_mode: multiple selected: false title: 知识检索 type: knowledge-retrieval height: 90 id: '1763020657891' position: x: 331 y: 526.5353719125708 positionAbsolute: x: 331 y: 526.5353719125708 selected: false sourcePosition: right targetPosition: left type: custom width: 242 - data: context: enabled: true variable_selector: - sys - query model: completion_params: {} mode: chat name: gpt-5 provider: langgenius/openai/openai prompt_template: - id: b9a3fcd8-9a77-47fe-9c25-2a60a0c014eb role: system text: "# Role\nYou are a professional MySQL generation assistant, specialized\ \ in generating query statements for the [InvitroDB v4.3] toxicity database.\n\ \n# Core Task\nWhen a user inputs a compound name{{#context#}}, automatically\ \ generate the corresponding SQL query statement to retrieve toxicity\ \ test data for that compound.\n\n# Output Format\nThe generated SQL statement\ \ must be completely enclosed within `` and `` tags.\n\n# Query\ \ Template (Fixed)\nUse the following SQL template, replacing [Compound\ \ Name] with the actual compound name entered by the user:\n\n\n\ SELECT DISTINCT \n c.chnm AS compound_name,\n c.casn AS CASRN, \n\ \ ace.assay_component_endpoint_name AS endpoint_name\nFROM chemical\ \ c, chemical_analytical_qc caq, mc0 m, assay_component_endpoint ace\n\ WHERE c.dsstox_substance_id = caq.dsstox_substance_id\n AND caq.spid\ \ = m.spid\n AND m.acid = ace.acid\n AND c.chnm = 'Acetamide'\nORDER\ \ BY endpoint_name;\n\n\n# Operation Rules\n1. Users only need to\ \ input the compound name, e.g.: Dehydroacetic acid\n2. You only need\ \ to replace the user's input compound name into WHERE c.chnm = '[User-Entered\ \ Compound Name]'\n3. Keep all other parts of the SQL statement completely\ \ unchanged\n4. The output should only contain the ... tags\ \ and the SQL statement within them\n\n# Example\nUser input: Dehydroacetic\ \ acid\n\nYour output should be:\n\nSELECT DISTINCT \n c.chnm\ \ AS compound_name,\n c.casn AS CASRN, \n ace.assay_component_endpoint_name\ \ AS endpoint_name\nFROM chemical c, chemical_analytical_qc caq, mc0 m,\ \ assay_component_endpoint ace\nWHERE c.dsstox_substance_id = caq.dsstox_substance_id\n\ \ AND caq.spid = m.spid\n AND m.acid = ace.acid\n AND c.chnm = 'Dehydroacetic\ \ acid'\nORDER BY endpoint_name;\n" selected: false title: LLM_invitrodb type: llm vision: enabled: false height: 94 id: '1764831451652' position: x: 331 y: 6.037674605748222 positionAbsolute: x: 331 y: 6.037674605748222 selected: false sourcePosition: right targetPosition: left type: custom width: 242 - data: code: "import re\n\ndef main(arg1: str) -> dict:\n arg1 = re.sub(r'\\\ s*', '', arg1)\n arg1 = arg1.replace('\\n', ' ')\n sql_pattern\ \ = r'(?:(?!).)*?'\n matches = re.findall(sql_pattern,\ \ arg1, re.DOTALL)\n if matches:\n last_sql_tag = matches[-1].strip()\n\ \ pure_sql = last_sql_tag.replace('', '').replace('',\ \ '').strip()\n return {\"result\": pure_sql}\n else:\n \ \ return {\"error\": \"No SQL statement wrapped in tags found\"}" code_language: python3 outputs: result: children: null type: string selected: false title: executecode type: code variables: - value_selector: - '1764831451652' - text value_type: string variable: arg1 height: 52 id: '1764831538955' position: x: 608.8380905747413 y: 6.037674605748222 positionAbsolute: x: 608.8380905747413 y: 6.037674605748222 selected: false sourcePosition: right targetPosition: left type: custom width: 242 - data: is_team_authorization: true paramSchemas: - auto_generate: null default: null form: llm human_description: en_US: Target database identifier (case-sensitive) ja_JP: Target database identifier (case-sensitive) pt_BR: Target database identifier (case-sensitive) zh_Hans: Target database identifier (case-sensitive) label: en_US: db_identifier ja_JP: db_identifier pt_BR: db_identifier zh_Hans: db_identifier llm_description: Target database identifier (case-sensitive) max: null min: null name: db_identifier options: [] placeholder: en_US: Target database identifier (case-sensitive) ja_JP: Target database identifier (case-sensitive) pt_BR: Target database identifier (case-sensitive) zh_Hans: Target database identifier (case-sensitive) precision: null required: true scope: null template: null type: string - auto_generate: null default: null form: llm human_description: en_US: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' ja_JP: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' pt_BR: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' zh_Hans: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' label: en_US: sql ja_JP: sql pt_BR: sql zh_Hans: sql llm_description: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' max: null min: null name: sql options: [] placeholder: en_US: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' ja_JP: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' pt_BR: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' zh_Hans: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' precision: null required: true scope: null template: null type: string params: db_identifier: '' sql: '' provider_id: 718b1b16-54d4-44f2-bc49-3a36d506d557 provider_name: sql_executor_pubchemlite_invitrodb_en provider_type: api selected: false title: executeSqlPost tool_configurations: {} tool_description: 'Execute read-only SELECT queries on pubchemlite or invitrodb_v4_3 database. Notes: 1. Only SELECT operation is allowed (INSERT/UPDATE/DELETE/DROP are prohibited); 2. For fields with special characters (e.g. pred_CCS_A2_[M+H]+ in pubchemlite), escape []/+ with backslash (\) or use backticks (`); 3. Avoid Python format characters (%, A, s, d) in SQL to prevent parsing errors; 4. Add LIMIT clause to avoid large result sets (recommended LIMIT 100). ' tool_label: executeSqlPost tool_name: executeSqlPost tool_node_version: '2' tool_parameters: db_identifier: type: mixed value: invitrodb_v4_3 sql: type: mixed value: '{{#1764831538955.result#}}' type: tool height: 52 id: '1764904930952' position: x: 893.4512104881396 y: 6.037674605748222 positionAbsolute: x: 893.4512104881396 y: 6.037674605748222 selected: false sourcePosition: right targetPosition: left type: custom width: 242 - data: is_team_authorization: true paramSchemas: - auto_generate: null default: null form: llm human_description: en_US: Target database identifier (case-sensitive) ja_JP: Target database identifier (case-sensitive) pt_BR: Target database identifier (case-sensitive) zh_Hans: Target database identifier (case-sensitive) label: en_US: db_identifier ja_JP: db_identifier pt_BR: db_identifier zh_Hans: db_identifier llm_description: Target database identifier (case-sensitive) max: null min: null name: db_identifier options: [] placeholder: en_US: Target database identifier (case-sensitive) ja_JP: Target database identifier (case-sensitive) pt_BR: Target database identifier (case-sensitive) zh_Hans: Target database identifier (case-sensitive) precision: null required: true scope: null template: null type: string - auto_generate: null default: null form: llm human_description: en_US: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' ja_JP: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' pt_BR: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' zh_Hans: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' label: en_US: sql ja_JP: sql pt_BR: sql zh_Hans: sql llm_description: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' max: null min: null name: sql options: [] placeholder: en_US: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' ja_JP: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' pt_BR: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' zh_Hans: 'Valid MySQL SELECT query (only): ## pubchemlite (core table: pubchemlite_ccs) Key fields: - Basic info: Identifier, CompoundName, MolecularFormula, SMILES, XLogP - Literature/Patent: PubMed_Count, Patent_Count - Toxicity/Property: SafetyInfo, ToxicityInfo, MonoisotopicMass - Predicted CCS: pred_CCS_A2_[M+H]+, pred_CCS_A2_[M+Na]+, pred_CCS_A2_[M-H]- (escape special chars!) ## invitrodb_v4_3 (core tables) - assay: aid, assay_name, organism, tissue, ncbi_taxon_id - chemical: chid, casn, chnm (chemical name), dsstox_substance_id - mc0: m0id, acid, spid, conc (concentration μM), rval (response value) - assay_component: acid, assay_component_name (toxicity type) ' precision: null required: true scope: null template: null type: string params: db_identifier: '' sql: '' provider_id: 718b1b16-54d4-44f2-bc49-3a36d506d557 provider_name: sql_executor_pubchemlite_invitrodb_en provider_type: api selected: false title: executeSqlPost2 tool_configurations: {} tool_description: 'Execute read-only SELECT queries on pubchemlite or invitrodb_v4_3 database. Notes: 1. Only SELECT operation is allowed (INSERT/UPDATE/DELETE/DROP are prohibited); 2. For fields with special characters (e.g. pred_CCS_A2_[M+H]+ in pubchemlite), escape []/+ with backslash (\) or use backticks (`); 3. Avoid Python format characters (%, A, s, d) in SQL to prevent parsing errors; 4. Add LIMIT clause to avoid large result sets (recommended LIMIT 100). ' tool_label: executeSqlPost tool_name: executeSqlPost tool_node_version: '2' tool_parameters: db_identifier: type: mixed value: pubchemlite sql: type: mixed value: '{{#1760431395870.result#}}' type: tool height: 52 id: '1764862201148' position: x: 933.9456071364291 y: 251 positionAbsolute: x: 933.9456071364291 y: 251 selected: false sourcePosition: right targetPosition: left type: custom width: 242 - data: context: enabled: true variable_selector: - '1763020657891' - result model: completion_params: {} mode: chat name: gpt-5 provider: langgenius/openai/openai prompt_template: - id: 97778cb2-a8cc-449a-8a05-41b9c67f1450 role: system text: "Now, as an environmental chemist, your role is to classify unidentified\ \ chemicals. You have in-depth knowledge of formal names, commonly-used\ \ terms, and scientific terminologies based on the 'IUPAC Naming.' Your\ \ extensive training using the 'NORMAN Network' database and understanding\ \ of environmental pollution of chemical substances helps in correctly\ \ classifying chemicals.\nWhen a chemical name {{#sys.query#}} is presented,\ \ your task is to complete the following steps:\nIdentify and Classify: Determine\ \ the chemical's structure and categorize it into one of the known categories\ \ in the 'NORMAN Network'. Your classification should fall into one of\ \ these 9 categories:\na: Pharmaceuticals and Personal Care Products\n\ b: Pesticide\nc: Food Additives\nd: Endogenous Substances\ne: Natural\ \ Toxins\nf: Disinfection By-Products\ng: Metals and Their Compounds\n\ h: Commercialized Industrial Chemicals\ni: Industrial Intermediates and\ \ Transformation Products\nIntegrate Provided Data: Use the data provided\ \ from the external queries to enrich the output.\nFrom {{#1764904930952.text#}} (in\ \ vitro high-throughput screening data), you will receive information. Important:\ \ The data may contain a list of endpoint_name. You must extract the CASRN and ALL endpoint_name values.\n\ From {{#1764862201148.text#}}(compound-related data), you will receive\ \ information such as CompoundName, XLogP, BioPathway, ToxicityInfo, KnownUse,\ \ DisorderDisease.\nSynthesize Response: Combine the official Norman classification\ \ context ({{#context#}}), the classification decision, and the data from\ \ the two queries into a single, structured JSON response.\nGuidelines:\n\ If the chemical is not listed in the 'NORMAN Network', use your knowledge\ \ of its structure to assign the most appropriate category.\nIf a chemical\ \ fits into multiple categories, provide up to three most common categories,\ \ listing the primary category first.\nAlways include the data fields\ \ from {{#1764904930952.text#}} and {{#1764862201148.text#}} in the output\ \ JSON, as they are provided.\nFor the screening data:\nExtract the CASRN。\n\ Extract ALL endpoint_name values。\nThe EndpointName field should be a\ \ list containing all endpoint names.\nIf any field from the provided\ \ data is empty or not applicable, set its value to null.\nResponse Format:\n\ You must respond strictly in the following concise JSON format:\n{\n \ \ \"ChemicalName\": {\n \"Main Category\": \"Primary Norman Category\ \ \",\n \"Additional Category 1\": \"Secondary Category (if applicable)\"\ ,\n \"Additional Category 2\": \"Tertiary Category (if applicable)\"\ ,\n \"EndpointName\": [\"List\", \"of\", \"ALL\", \"endpoint_name\"\ , \"values\", \"from\", \"{{#1764904930952.text#}}\"],\n \"XLogP\"\ : \"Value from {{#1764862201148.text#}} or null\",\n \"BioPathway\"\ : \"Value from {{#1764862201148.text#}} or null\",\n \"ToxicityInfo\"\ : \"Value from {{#1764862201148.text#}} or null\",\n \"KnownUse\"\ : \"Value from {{#1764862201148.text#}} or null\",\n \"DisorderDisease\"\ : \"Value from {{#1764862201148.text#}} or null\"\n }\n}\nPlease abide\ \ by the format and guidelines strictly." selected: false title: LLM 3 type: llm vision: enabled: false height: 94 id: '1766991784354' position: x: 1321.7474382338496 y: 231.05966931475012 positionAbsolute: x: 1321.7474382338496 y: 231.05966931475012 selected: false sourcePosition: right targetPosition: left type: custom width: 242 - data: author: LQH desc: '' height: 88 selected: false showAuthor: true text: '{"root":{"children":[{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"Query the columns of CompoundName, XLogP, BioPathway, ToxicityInfo, KnownUse, and DisorderDisease in the pubchemlite database in strict accordance with the specified SQL format.","type":"text","version":1}],"direction":"ltr","format":"","indent":0,"type":"paragraph","version":1,"textFormat":0,"textStyle":""}],"direction":"ltr","format":"","indent":0,"type":"root","version":1}}' theme: blue title: '' type: '' width: 834 height: 88 id: '1767840238946' position: x: 331 y: 376.00337970608007 positionAbsolute: x: 331 y: 376.00337970608007 selected: false sourcePosition: right targetPosition: left type: custom-note width: 834 - data: author: LQH desc: '' height: 88 selected: false showAuthor: true text: '{"root":{"children":[{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"Design SQL query statements to enable 4o to execute simple compound name replacement steps, realizing the function that when a user inputs a compound name, the system outputs the queried CASRN and endpoint name.","type":"text","version":1}],"direction":"ltr","format":"","indent":0,"type":"paragraph","version":1,"textFormat":0,"textStyle":""}],"direction":"ltr","format":"","indent":0,"type":"root","version":1}}' theme: blue title: '' type: '' width: 831 height: 88 id: '1767840343034' position: x: 331 y: 113.12459577875379 positionAbsolute: x: 331 y: 113.12459577875379 selected: false sourcePosition: right targetPosition: left type: custom-note width: 831 - data: author: LQH desc: '' height: 88 selected: false showAuthor: true text: '{"root":{"children":[{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"Query the compound classifications in the Norman classification database.","type":"text","version":1}],"direction":"ltr","format":"","indent":0,"type":"paragraph","version":1,"textFormat":0,"textStyle":""}],"direction":"ltr","format":"","indent":0,"type":"root","version":1}}' theme: blue title: '' type: '' width: 475 height: 88 id: '1767840353651' position: x: 335.38017996692156 y: 637.5054022130926 positionAbsolute: x: 335.38017996692156 y: 637.5054022130926 selected: false sourcePosition: right targetPosition: left type: custom-note width: 475 - data: author: LQH desc: '' height: 313 selected: false showAuthor: true text: '{"root":{"children":[{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"It is required to strictly output the query results from the three databases in JSON format, which include the following fields:","type":"text","version":1}],"direction":"ltr","format":"start","indent":0,"type":"paragraph","version":1,"textFormat":0,"textStyle":""},{"children":[{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"ChemicalName","type":"text","version":1}],"direction":"ltr","format":"start","indent":0,"type":"listitem","version":1,"value":1},{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"MainCategory","type":"text","version":1}],"direction":"ltr","format":"start","indent":0,"type":"listitem","version":1,"value":2},{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"AdditionalCategory1","type":"text","version":1}],"direction":"ltr","format":"start","indent":0,"type":"listitem","version":1,"value":3},{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"AdditionalCategory2","type":"text","version":1}],"direction":"ltr","format":"start","indent":0,"type":"listitem","version":1,"value":4},{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"EndpointName (array)","type":"text","version":1}],"direction":"ltr","format":"start","indent":0,"type":"listitem","version":1,"value":5},{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"XLogP","type":"text","version":1}],"direction":"ltr","format":"start","indent":0,"type":"listitem","version":1,"value":6},{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"BioPathway","type":"text","version":1}],"direction":"ltr","format":"start","indent":0,"type":"listitem","version":1,"value":7},{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"ToxicityInfo","type":"text","version":1}],"direction":"ltr","format":"start","indent":0,"type":"listitem","version":1,"value":8},{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"KnownUse","type":"text","version":1}],"direction":"ltr","format":"start","indent":0,"type":"listitem","version":1,"value":9},{"children":[{"detail":0,"format":0,"mode":"normal","style":"","text":"DisorderDisease","type":"text","version":1}],"direction":"ltr","format":"start","indent":0,"type":"listitem","version":1,"value":10}],"direction":"ltr","format":"","indent":0,"type":"list","version":1,"listType":"bullet","start":1,"tag":"ul"}],"direction":"ltr","format":"","indent":0,"type":"root","version":1}}' theme: blue title: '' type: '' width: 240 height: 313 id: '1767840394126' position: x: 1333.4346977734529 y: 348.5336086752951 positionAbsolute: x: 1333.4346977734529 y: 348.5336086752951 selected: false sourcePosition: right targetPosition: left type: custom-note width: 240 - data: answer: '{{#1766991784354.text#}}' selected: false title: 直接回复 type: answer variables: [] height: 103 id: '1767855070087' position: x: 1646.1219573130559 y: 225.66582435729447 positionAbsolute: x: 1646.1219573130559 y: 225.66582435729447 selected: false sourcePosition: right targetPosition: left type: custom width: 242 viewport: x: -144.18189046189343 y: 339.1238578285847 zoom: 0.5082738555450903 rag_pipeline_variables: []