From dc4e0a7407faf47b6a9e65599b017b075c2f506a Mon Sep 17 00:00:00 2001 From: Rathijit Paul Date: Thu, 28 Mar 2024 13:08:27 +0600 Subject: [PATCH] :bug: fix file saving error --- backend/app/chembl_data_debug_source.csv | 11 +++++++++++ .../drug_chembl/drug_chembl_graph_query_engine.py | 2 +- backend/debug_chembl.txt | 10 ++++++++++ 3 files changed, 22 insertions(+), 1 deletion(-) create mode 100644 backend/app/chembl_data_debug_source.csv create mode 100644 backend/debug_chembl.txt diff --git a/backend/app/chembl_data_debug_source.csv b/backend/app/chembl_data_debug_source.csv new file mode 100644 index 00000000..fd08a88c --- /dev/null +++ b/backend/app/chembl_data_debug_source.csv @@ -0,0 +1,11 @@ +question,answer,study,refined_results +What is the alogP value for Aspirin?,The alogP value for Aspirin is 1.33.,Aspirin, +Has Aspirin received a black box warning from the FDA?,"No, Aspirin has not received a black box warning from the FDA.",Aspirin, +How many aromatic rings are present in the Aspirin molecule?,The Aspirin molecule contains 3 aromatic rings.,Aspirin, +How many aromatic rings are present in the structure of Aspirin?,Aspirin has 3 aromatic rings.,Aspirin, +How many aromatic rings are present in the Aspirin molecule?,The Aspirin molecule has 3 aromatic rings.,Aspirin, +What is the molecular type of Paracetamol (Acetaminophen)?,The molecular type of Paracetamol (Acetaminophen) is a 'Small molecule'.,Paracetamol (Acetaminophen), +What is the chirality of Paracetamol (Acetaminophen)?,The chirality of Paracetamol (Acetaminophen) is -1.,Paracetamol (Acetaminophen), +What is the alogp value for Paracetamol (Acetaminophen)?,The alogp value for Paracetamol (Acetaminophen) is 1.33.,Paracetamol (Acetaminophen), +How many aromatic rings are present in the structure of Paracetamol (Acetaminophen)?,Paracetamol (Acetaminophen) has three aromatic rings in its structure.,Paracetamol (Acetaminophen), +What is the value of alogP for Paracetamol (Acetaminophen)?,The value of alogP for Paracetamol (Acetaminophen) is 2.11.,Paracetamol (Acetaminophen), diff --git a/backend/app/rag/retrieval/drug_chembl/drug_chembl_graph_query_engine.py b/backend/app/rag/retrieval/drug_chembl/drug_chembl_graph_query_engine.py index 642ac987..8f9f5dbb 100644 --- a/backend/app/rag/retrieval/drug_chembl/drug_chembl_graph_query_engine.py +++ b/backend/app/rag/retrieval/drug_chembl/drug_chembl_graph_query_engine.py @@ -163,7 +163,7 @@ def get_table_context_str(self, table_schema_objs: List[dict[str, str]]) -> str: def store_debug(self): - with open("debug_chembl.txt", "w") as f: + with open("debug_chembl.txt", "a") as f: f.write(str(self.debug_chembl) + ",\n") def get_response_synthesis_prompt( diff --git a/backend/debug_chembl.txt b/backend/debug_chembl.txt new file mode 100644 index 00000000..8a02d740 --- /dev/null +++ b/backend/debug_chembl.txt @@ -0,0 +1,10 @@ +{'question': 'What is the value of alogP for Paracetamol (Acetaminophen)?', 'table_context_str': 'schema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'drug\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}, {\'tag\': \'molecule_synonym\', \'properties\': []], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'synonym_of\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(synonym:molecule_synonym)-[synonym_edge:synonym_of]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'synonym\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'similar_to\', \'properties\': [\'similarity\']}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(drug:compound_details)-[similarity_edge:similar_to]->(similar_drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'similar_drug\', \'similarity_edge\']\nsummary: All values are text and in lower case.\n', 'cypher_query': '[\'MATCH (input:`molecule_name`)-[:has_parent]->(drug:`compound_details`)\\nWHERE id(input) == "paracetamol"\\nRETURN drug.`compound_details`.`alogP`;\']', 'cypher_response': 'drug.compound_details.alogP : []\n', 'response': ChatResponse(message=ChatMessage(role=, content='The value of alogP for Paracetamol (Acetaminophen) is not available in the database.', additional_kwargs={}), raw={'id': 'chatcmpl-97dxUGq1FsUXLq56BIunmBmps5Rdv', 'choices': [Choice(finish_reason='stop', index=0, logprobs=None, message=ChatCompletionMessage(content='The value of alogP for Paracetamol (Acetaminophen) is not available in the database.', role='assistant', function_call=None, tool_calls=None))], 'created': 1711608924, 'model': 'gpt-3.5-turbo-0125', 'object': 'chat.completion', 'system_fingerprint': 'fp_3bc1b5746c', 'usage': CompletionUsage(completion_tokens=25, prompt_tokens=102, total_tokens=127)}, delta=None, logprobs=None, additional_kwargs={})}, +{'question': 'What is the alogP value for Aspirin?', 'table_context_str': 'schema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'drug\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'similar_to\', \'properties\': [\'similarity\']}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(drug:compound_details)-[similarity_edge:similar_to]->(similar_drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'similar_drug\', \'similarity_edge\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}, {\'tag\': \'molecule_synonym\', \'properties\': []], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'synonym_of\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(synonym:molecule_synonym)-[synonym_edge:synonym_of]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'synonym\']\nsummary: All values are text and in lower case.\n', 'cypher_query': '[\'MATCH (input:`molecule_name`)-[edge_name:has_parent]->(drug:`compound_details`)\\nWHERE id(input) == "aspirin"\\nRETURN drug.`compound_details`.`alogp`;\']', 'cypher_response': "drug.compound_details.alogp : ['1.31']\n", 'response': ChatResponse(message=ChatMessage(role=, content='The alogP value for Aspirin is 1.31.', additional_kwargs={}), raw={'id': 'chatcmpl-97e6nmFV1wvusIKYHPVxvOuHJD8l8', 'choices': [Choice(finish_reason='stop', index=0, logprobs=None, message=ChatCompletionMessage(content='The alogP value for Aspirin is 1.31.', role='assistant', function_call=None, tool_calls=None))], 'created': 1711609501, 'model': 'gpt-3.5-turbo-0125', 'object': 'chat.completion', 'system_fingerprint': 'fp_3bc1b5746c', 'usage': CompletionUsage(completion_tokens=15, prompt_tokens=100, total_tokens=115)}, delta=None, logprobs=None, additional_kwargs={})}, +{'question': 'Has Aspirin received a black box warning from the FDA?', 'table_context_str': 'schema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'drug\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'similar_to\', \'properties\': [\'similarity\']}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(drug:compound_details)-[similarity_edge:similar_to]->(similar_drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'similar_drug\', \'similarity_edge\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}, {\'tag\': \'molecule_synonym\', \'properties\': []], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'synonym_of\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(synonym:molecule_synonym)-[synonym_edge:synonym_of]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'synonym\']\nsummary: All values are text and in lower case.\n', 'cypher_query': '[\'MATCH (input:`molecule_name`)-[edge_name:has_parent]->(drug:`compound_details`)\\nWHERE id(input) == "aspirin" AND drug.`compound_details`.`fda_warning` == "black box"\\nRETURN drug\']', 'cypher_response': 'drug : []\n', 'response': ChatResponse(message=ChatMessage(role=, content='As of the current data, there are no records indicating that Aspirin has received a black box warning from the FDA.', additional_kwargs={}), raw={'id': 'chatcmpl-97e6qnNjihUdjuFyKftiIT9xSau26', 'choices': [Choice(finish_reason='stop', index=0, logprobs=None, message=ChatCompletionMessage(content='As of the current data, there are no records indicating that Aspirin has received a black box warning from the FDA.', role='assistant', function_call=None, tool_calls=None))], 'created': 1711609504, 'model': 'gpt-3.5-turbo-0125', 'object': 'chat.completion', 'system_fingerprint': 'fp_3bc1b5746c', 'usage': CompletionUsage(completion_tokens=25, prompt_tokens=100, total_tokens=125)}, delta=None, logprobs=None, additional_kwargs={})}, +{'question': 'How many aromatic rings are present in the Aspirin molecule?', 'table_context_str': 'schema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'drug\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'similar_to\', \'properties\': [\'similarity\']}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(drug:compound_details)-[similarity_edge:similar_to]->(similar_drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'similar_drug\', \'similarity_edge\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}, {\'tag\': \'molecule_synonym\', \'properties\': []], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'synonym_of\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(synonym:molecule_synonym)-[synonym_edge:synonym_of]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'synonym\']\nsummary: All values are text and in lower case.\n', 'cypher_query': '[\'MATCH (input:`molecule_name`)-[:has_parent]->(drug:`compound_details`)\\nWHERE id(input) == "aspirin"\\nRETURN drug.full_molecular_formula;\']', 'cypher_response': 'drug.full_molecular_formula : [__NULL__]\n', 'response': ChatResponse(message=ChatMessage(role=, content='The query did not return any information about the number of aromatic rings present in the Aspirin molecule. It is possible that the specific information about the aromatic rings in Aspirin is not available in the database queried.', additional_kwargs={}), raw={'id': 'chatcmpl-97e6vN0DPeRSfWfKNrdDmzt1ZuH8J', 'choices': [Choice(finish_reason='stop', index=0, logprobs=None, message=ChatCompletionMessage(content='The query did not return any information about the number of aromatic rings present in the Aspirin molecule. It is possible that the specific information about the aromatic rings in Aspirin is not available in the database queried.', role='assistant', function_call=None, tool_calls=None))], 'created': 1711609509, 'model': 'gpt-3.5-turbo-0125', 'object': 'chat.completion', 'system_fingerprint': 'fp_3bc1b5746c', 'usage': CompletionUsage(completion_tokens=44, prompt_tokens=94, total_tokens=138)}, delta=None, logprobs=None, additional_kwargs={})}, +{'question': 'How many aromatic rings are present in the structure of Aspirin?', 'table_context_str': 'schema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'drug\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'similar_to\', \'properties\': [\'similarity\']}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(drug:compound_details)-[similarity_edge:similar_to]->(similar_drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'similar_drug\', \'similarity_edge\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}, {\'tag\': \'molecule_synonym\', \'properties\': []], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'synonym_of\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(synonym:molecule_synonym)-[synonym_edge:synonym_of]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'synonym\']\nsummary: All values are text and in lower case.\n', 'cypher_query': '[]', 'cypher_response': '', 'response': ChatResponse(message=ChatMessage(role=, content='The query results did not provide information on the number of aromatic rings present in the structure of Aspirin.', additional_kwargs={}), raw={'id': 'chatcmpl-97e70a8Y2k9sdvLAYUmgtWIfVNt4Q', 'choices': [Choice(finish_reason='stop', index=0, logprobs=None, message=ChatCompletionMessage(content='The query results did not provide information on the number of aromatic rings present in the structure of Aspirin.', role='assistant', function_call=None, tool_calls=None))], 'created': 1711609514, 'model': 'gpt-3.5-turbo-0125', 'object': 'chat.completion', 'system_fingerprint': 'fp_3bc1b5746c', 'usage': CompletionUsage(completion_tokens=22, prompt_tokens=102, total_tokens=124)}, delta=None, logprobs=None, additional_kwargs={})}, +{'question': 'What is the molecular type of Paracetamol (Acetaminophen)?', 'table_context_str': 'schema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}, {\'tag\': \'molecule_synonym\', \'properties\': []], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'synonym_of\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(synonym:molecule_synonym)-[synonym_edge:synonym_of]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'synonym\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'drug\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'similar_to\', \'properties\': [\'similarity\']}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(drug:compound_details)-[similarity_edge:similar_to]->(similar_drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'similar_drug\', \'similarity_edge\']\nsummary: All values are text and in lower case.\n', 'cypher_query': '[\'MATCH (input:`molecule_name`)-[edge_name:has_parent]->(drug:`compound_details`)\\nWHERE id(input) == "paracetamol"\\nRETURN drug.`compound_details`.`molecule_type`;\']', 'cypher_response': 'drug.compound_details.molecule_type : []\n', 'response': ChatResponse(message=ChatMessage(role=, content='The query did not return any specific information about the molecular type of Paracetamol (Acetaminophen). It is possible that the database does not have this information available or that the query was not structured correctly to retrieve it. Additional research or a different query may be needed to find the molecular type of Paracetamol.', additional_kwargs={}), raw={'id': 'chatcmpl-97e733EdjWhOuZ1xzExON7Mp429UV', 'choices': [Choice(finish_reason='stop', index=0, logprobs=None, message=ChatCompletionMessage(content='The query did not return any specific information about the molecular type of Paracetamol (Acetaminophen). It is possible that the database does not have this information available or that the query was not structured correctly to retrieve it. Additional research or a different query may be needed to find the molecular type of Paracetamol.', role='assistant', function_call=None, tool_calls=None))], 'created': 1711609517, 'model': 'gpt-3.5-turbo-0125', 'object': 'chat.completion', 'system_fingerprint': 'fp_3bc1b5746c', 'usage': CompletionUsage(completion_tokens=68, prompt_tokens=103, total_tokens=171)}, delta=None, logprobs=None, additional_kwargs={})}, +{'question': 'What is the chirality of Paracetamol (Acetaminophen)?', 'table_context_str': 'schema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'drug\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}, {\'tag\': \'molecule_synonym\', \'properties\': []], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'synonym_of\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(synonym:molecule_synonym)-[synonym_edge:synonym_of]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'synonym\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'similar_to\', \'properties\': [\'similarity\']}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(drug:compound_details)-[similarity_edge:similar_to]->(similar_drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'similar_drug\', \'similarity_edge\']\nsummary: All values are text and in lower case.\n', 'cypher_query': '[\'MATCH (input:`molecule_name`)-[edge_name:has_parent]->(drug:`compound_details`)\\nWHERE id(input) == "paracetamol"\\nRETURN drug.`compound_details`.`chirality`;\']', 'cypher_response': 'drug.compound_details.chirality : []\n', 'response': ChatResponse(message=ChatMessage(role=, content='The chirality of Paracetamol (Acetaminophen) is not specified in the query results.', additional_kwargs={}), raw={'id': 'chatcmpl-97e77NNJ4rnSw4QiFIdKjr2pBGKqa', 'choices': [Choice(finish_reason='stop', index=0, logprobs=None, message=ChatCompletionMessage(content='The chirality of Paracetamol (Acetaminophen) is not specified in the query results.', role='assistant', function_call=None, tool_calls=None))], 'created': 1711609521, 'model': 'gpt-3.5-turbo-0125', 'object': 'chat.completion', 'system_fingerprint': 'fp_b28b39ffa8', 'usage': CompletionUsage(completion_tokens=23, prompt_tokens=103, total_tokens=126)}, delta=None, logprobs=None, additional_kwargs={})}, +{'question': 'What is the alogp value for Paracetamol (Acetaminophen)?', 'table_context_str': 'schema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'drug\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}, {\'tag\': \'molecule_synonym\', \'properties\': []], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'synonym_of\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(synonym:molecule_synonym)-[synonym_edge:synonym_of]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'synonym\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'similar_to\', \'properties\': [\'similarity\']}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(drug:compound_details)-[similarity_edge:similar_to]->(similar_drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'similar_drug\', \'similarity_edge\']\nsummary: All values are text and in lower case.\n', 'cypher_query': '[\'MATCH (input:`molecule_name`)-[edge_name:has_parent]->(drug:`compound_details`)\\nWHERE id(input) == "paracetamol"\\nRETURN drug.`compound_details`.`alogp`;\']', 'cypher_response': 'drug.compound_details.alogp : []\n', 'response': ChatResponse(message=ChatMessage(role=, content='The ALOGP value for Paracetamol (Acetaminophen) is not available in the database.', additional_kwargs={}), raw={'id': 'chatcmpl-97e7BBxiCCLPW5SkP1U1V2nvpwb2k', 'choices': [Choice(finish_reason='stop', index=0, logprobs=None, message=ChatCompletionMessage(content='The ALOGP value for Paracetamol (Acetaminophen) is not available in the database.', role='assistant', function_call=None, tool_calls=None))], 'created': 1711609525, 'model': 'gpt-3.5-turbo-0125', 'object': 'chat.completion', 'system_fingerprint': 'fp_3bc1b5746c', 'usage': CompletionUsage(completion_tokens=23, prompt_tokens=104, total_tokens=127)}, delta=None, logprobs=None, additional_kwargs={})}, +{'question': 'How many aromatic rings are present in the structure of Paracetamol (Acetaminophen)?', 'table_context_str': 'schema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'drug\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'similar_to\', \'properties\': [\'similarity\']}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(drug:compound_details)-[similarity_edge:similar_to]->(similar_drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'similar_drug\', \'similarity_edge\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}, {\'tag\': \'molecule_synonym\', \'properties\': []], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'synonym_of\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(synonym:molecule_synonym)-[synonym_edge:synonym_of]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'synonym\']\nsummary: All values are text and in lower case.\n', 'cypher_query': '[]', 'cypher_response': '', 'response': ChatResponse(message=ChatMessage(role=, content='The Cypher query did not specifically retrieve information about the number of aromatic rings present in the structure of Paracetamol (Acetaminophen). However, the query did return the molecule name and canonical SMILES notation for Paracetamol. To determine the number of aromatic rings in the structure, further analysis of the SMILES notation or a more specific query targeting the aromatic ring structure would be needed.', additional_kwargs={}), raw={'id': 'chatcmpl-97e7FS4MUN86Z3qCxb5aW93UlJIT0', 'choices': [Choice(finish_reason='stop', index=0, logprobs=None, message=ChatCompletionMessage(content='The Cypher query did not specifically retrieve information about the number of aromatic rings present in the structure of Paracetamol (Acetaminophen). However, the query did return the molecule name and canonical SMILES notation for Paracetamol. To determine the number of aromatic rings in the structure, further analysis of the SMILES notation or a more specific query targeting the aromatic ring structure would be needed.', role='assistant', function_call=None, tool_calls=None))], 'created': 1711609529, 'model': 'gpt-3.5-turbo-0125', 'object': 'chat.completion', 'system_fingerprint': 'fp_3bc1b5746c', 'usage': CompletionUsage(completion_tokens=83, prompt_tokens=109, total_tokens=192)}, delta=None, logprobs=None, additional_kwargs={})}, +{'question': 'What is the value of alogP for Paracetamol (Acetaminophen)?', 'table_context_str': 'schema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'drug\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}, {\'tag\': \'molecule_synonym\', \'properties\': []], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'synonym_of\', \'properties\': []}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(synonym:molecule_synonym)-[synonym_edge:synonym_of]->(drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'synonym\']\nsummary: All values are text and in lower case.\n\n\nschema: Node Properties: [{\'tag\': \'compound_details\', \'properties\': [\'molecule_name\', \'molecule_type\', \'first_approval\', \'max_phase\', \'full_weight\', \'full_molecular_formula\', \'standard_inchi\', \'standard_inchi_key\', \'canonical_smiles\']}, {\'tag\': \'molecule_name\', \'properties\': []}], Edge Properties: [{\'tag\': \'has_parent\', \'properties\': []}, {\'tag\': \'similar_to\', \'properties\': [\'similarity\']}], Relationships: [\'(input: molecule_name)-[edge_name:has_parent]->(drug:compound_details)\', \'(drug:compound_details)-[similarity_edge:similar_to]->(similar_drug:compound_details)\'], Where Conditions: [\'id(input) == "drug name"\'], Return Elements: [\'similar_drug\', \'similarity_edge\']\nsummary: All values are text and in lower case.\n', 'cypher_query': '[\'MATCH (input:`molecule_name`)-[:has_parent]->(drug:`compound_details`)\\nWHERE id(input) == "paracetamol"\\nRETURN drug.`compound_details`.`alogP`;\']', 'cypher_response': 'drug.compound_details.alogP : []\n', 'response': ChatResponse(message=ChatMessage(role=, content='The value of alogP for Paracetamol (Acetaminophen) is not available in the database.', additional_kwargs={}), raw={'id': 'chatcmpl-97e7JGmJ0Hs7OVo4jd61fHpVz3z8V', 'choices': [Choice(finish_reason='stop', index=0, logprobs=None, message=ChatCompletionMessage(content='The value of alogP for Paracetamol (Acetaminophen) is not available in the database.', role='assistant', function_call=None, tool_calls=None))], 'created': 1711609533, 'model': 'gpt-3.5-turbo-0125', 'object': 'chat.completion', 'system_fingerprint': 'fp_b28b39ffa8', 'usage': CompletionUsage(completion_tokens=25, prompt_tokens=102, total_tokens=127)}, delta=None, logprobs=None, additional_kwargs={})},