aiagents4pharma 1.25.0__py3-none-any.whl → 1.26.0__py3-none-any.whl

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Files changed (26) hide show
  1. aiagents4pharma/talk2aiagents4pharma/agents/main_agent.py +19 -3
  2. aiagents4pharma/talk2aiagents4pharma/tests/test_main_agent.py +3 -2
  3. aiagents4pharma/talk2biomodels/agents/t2b_agent.py +3 -3
  4. aiagents4pharma/talk2biomodels/tests/test_ask_question.py +1 -4
  5. aiagents4pharma/talk2biomodels/tests/test_get_annotation.py +7 -4
  6. aiagents4pharma/talk2biomodels/tests/test_getmodelinfo.py +6 -3
  7. aiagents4pharma/talk2biomodels/tests/test_integration.py +1 -2
  8. aiagents4pharma/talk2biomodels/tests/test_param_scan.py +4 -2
  9. aiagents4pharma/talk2biomodels/tests/test_query_article.py +5 -3
  10. aiagents4pharma/talk2biomodels/tests/test_search_models.py +8 -5
  11. aiagents4pharma/talk2biomodels/tests/test_simulate_model.py +4 -2
  12. aiagents4pharma/talk2biomodels/tests/test_steady_state.py +5 -2
  13. aiagents4pharma/talk2knowledgegraphs/agents/t2kg_agent.py +3 -3
  14. aiagents4pharma/talk2scholars/agents/main_agent.py +1 -2
  15. aiagents4pharma/talk2scholars/agents/s2_agent.py +1 -2
  16. aiagents4pharma/talk2scholars/agents/zotero_agent.py +2 -2
  17. aiagents4pharma/talk2scholars/tests/test_call_s2.py +3 -2
  18. aiagents4pharma/talk2scholars/tests/test_call_zotero.py +3 -2
  19. aiagents4pharma/talk2scholars/tests/test_main_agent.py +2 -1
  20. aiagents4pharma/talk2scholars/tests/test_s2_agent.py +8 -6
  21. aiagents4pharma/talk2scholars/tests/test_zotero_agent.py +7 -5
  22. {aiagents4pharma-1.25.0.dist-info → aiagents4pharma-1.26.0.dist-info}/METADATA +102 -15
  23. {aiagents4pharma-1.25.0.dist-info → aiagents4pharma-1.26.0.dist-info}/RECORD +26 -26
  24. {aiagents4pharma-1.25.0.dist-info → aiagents4pharma-1.26.0.dist-info}/LICENSE +0 -0
  25. {aiagents4pharma-1.25.0.dist-info → aiagents4pharma-1.26.0.dist-info}/WHEEL +0 -0
  26. {aiagents4pharma-1.25.0.dist-info → aiagents4pharma-1.26.0.dist-info}/top_level.txt +0 -0
@@ -18,11 +18,14 @@ from ..states.state_talk2aiagents4pharma import Talk2AIAgents4Pharma
18
18
  logging.basicConfig(level=logging.INFO)
19
19
  logger = logging.getLogger(__name__)
20
20
 
21
- def get_app(uniq_id,
22
- llm_model: BaseChatModel = ChatOpenAI(model='gpt-4o-mini', temperature=0)):
21
+ def get_app(uniq_id, llm_model: BaseChatModel):
23
22
  '''
24
23
  This function returns the langraph app.
25
24
  '''
25
+ if llm_model.model_name == 'gpt-4o-mini':
26
+ llm_model = ChatOpenAI(model='gpt-4o-mini',
27
+ temperature=0,
28
+ model_kwargs={"parallel_tool_calls": False})
26
29
  # Load hydra configuration
27
30
  logger.log(logging.INFO, "Launching AIAgents4Pharma_Agent with thread_id %s", uniq_id)
28
31
  with hydra.initialize(version_base=None, config_path="../configs"):
@@ -30,6 +33,19 @@ def get_app(uniq_id,
30
33
  overrides=['agents/main_agent=default'])
31
34
  cfg = cfg.agents.main_agent
32
35
  logger.log(logging.INFO, "System_prompt of T2AA4P: %s", cfg.system_prompt)
36
+ with hydra.initialize(version_base=None, config_path="../../talk2biomodels/configs"):
37
+ cfg_t2b = hydra.compose(config_name='config',
38
+ overrides=['agents/t2b_agent=default'])
39
+ cfg_t2b = cfg_t2b.agents.t2b_agent
40
+ with hydra.initialize(version_base=None, config_path="../../talk2knowledgegraphs/configs"):
41
+ cfg_t2kg = hydra.compose(config_name='config',
42
+ overrides=['agents/t2kg_agent=default'])
43
+ cfg_t2kg = cfg_t2kg.agents.t2kg_agent
44
+ system_prompt = cfg.system_prompt
45
+ system_prompt += "\n\nHere is the system prompt of T2B agent\n"
46
+ system_prompt += cfg_t2b.state_modifier
47
+ system_prompt += "\n\nHere is the system prompt of T2KG agent\n"
48
+ system_prompt += cfg_t2kg.state_modifier
33
49
  # Create supervisor workflow
34
50
  workflow = create_supervisor(
35
51
  [
@@ -42,7 +58,7 @@ def get_app(uniq_id,
42
58
  # the tool artifacts
43
59
  output_mode="full_history",
44
60
  add_handoff_back_messages=False,
45
- prompt=cfg.system_prompt
61
+ prompt=system_prompt
46
62
  )
47
63
 
48
64
  # Compile and run
@@ -9,6 +9,7 @@ from ..agents.main_agent import get_app
9
9
 
10
10
  # Define the data path for the test files of Talk2KnowledgeGraphs agent
11
11
  DATA_PATH = "aiagents4pharma/talk2knowledgegraphs/tests/files"
12
+ LLM_MODEL = ChatOpenAI(model="gpt-4o-mini", temperature=0.0)
12
13
 
13
14
  @pytest.fixture(name="input_dict")
14
15
  def input_dict_fixture():
@@ -44,7 +45,7 @@ def test_main_agent_invokes_t2kg(input_dict):
44
45
  input_dict: Input dictionary
45
46
  """
46
47
  # Prepare LLM and embedding model
47
- input_dict["llm_model"] = ChatOpenAI(model="gpt-4o-mini", temperature=0.0)
48
+ input_dict["llm_model"] = LLM_MODEL
48
49
  input_dict["embedding_model"] = OpenAIEmbeddings(model="text-embedding-3-small")
49
50
 
50
51
  # Setup the app
@@ -88,7 +89,7 @@ def test_main_agent_invokes_t2b():
88
89
  Talk2BioModels agent.
89
90
  '''
90
91
  unique_id = 123
91
- app = get_app(unique_id)
92
+ app = get_app(unique_id, llm_model=LLM_MODEL)
92
93
  config = {"configurable": {"thread_id": unique_id}}
93
94
  prompt = "Simulate model 64"
94
95
  # Invoke the agent
@@ -7,7 +7,6 @@ This is the agent file for the Talk2BioModels agent.
7
7
  import logging
8
8
  from typing import Annotated
9
9
  import hydra
10
- from langchain_openai import ChatOpenAI
11
10
  from langchain_core.language_models.chat_models import BaseChatModel
12
11
  from langgraph.checkpoint.memory import MemorySaver
13
12
  from langgraph.graph import START, StateGraph
@@ -28,7 +27,7 @@ logging.basicConfig(level=logging.INFO)
28
27
  logger = logging.getLogger(__name__)
29
28
 
30
29
  def get_app(uniq_id,
31
- llm_model: BaseChatModel = ChatOpenAI(model='gpt-4o-mini', temperature=0)):
30
+ llm_model: BaseChatModel):
32
31
  '''
33
32
  This function returns the langraph app.
34
33
  '''
@@ -65,7 +64,8 @@ def get_app(uniq_id,
65
64
  llm_model,
66
65
  tools=tools,
67
66
  state_schema=Talk2Biomodels,
68
- state_modifier=cfg.state_modifier,
67
+ prompt=cfg.state_modifier,
68
+ version='v2',
69
69
  checkpointer=MemorySaver()
70
70
  )
71
71
 
@@ -11,7 +11,7 @@ def test_ask_question_tool():
11
11
  Test the ask_question tool without the simulation results.
12
12
  '''
13
13
  unique_id = 12345
14
- app = get_app(unique_id)
14
+ app = get_app(unique_id, llm_model=ChatOpenAI(model='gpt-4o-mini', temperature=0))
15
15
  config = {"configurable": {"thread_id": unique_id}}
16
16
 
17
17
  ##########################################
@@ -20,9 +20,6 @@ def test_ask_question_tool():
20
20
  # simulation has not been run. In this
21
21
  # case, the tool should return an error
22
22
  ##########################################
23
- # Update state
24
- app.update_state(config,
25
- {"llm_model": ChatOpenAI(model='gpt-4o-mini', temperature=0)})
26
23
  # Define the prompt
27
24
  prompt = "Call the ask_question tool to answer the "
28
25
  prompt += "question: What is the concentration of CRP "
@@ -9,17 +9,20 @@ from langchain_openai import ChatOpenAI
9
9
  from ..agents.t2b_agent import get_app
10
10
  from ..tools.get_annotation import prepare_content_msg
11
11
 
12
+ LLM_MODEL = ChatOpenAI(model='gpt-4o-mini', temperature=0)
13
+
12
14
  @pytest.fixture(name="make_graph")
13
15
  def make_graph_fixture():
14
16
  '''
15
17
  Create an instance of the talk2biomodels agent.
16
18
  '''
17
19
  unique_id = random.randint(1000, 9999)
18
- graph = get_app(unique_id)
20
+ graph = get_app(unique_id, llm_model=LLM_MODEL)
19
21
  config = {"configurable": {"thread_id": unique_id}}
20
- graph.update_state(config, {"llm_model": ChatOpenAI(model='gpt-4o-mini',
21
- temperature=0)
22
- })
22
+ graph.update_state(
23
+ config,
24
+ {"llm_model": LLM_MODEL}
25
+ )
23
26
  return graph, config
24
27
 
25
28
  def test_no_model_provided(make_graph):
@@ -3,14 +3,17 @@ Test cases for Talk2Biomodels get_modelinfo tool.
3
3
  '''
4
4
 
5
5
  from langchain_core.messages import HumanMessage, ToolMessage
6
+ from langchain_openai import ChatOpenAI
6
7
  from ..agents.t2b_agent import get_app
7
8
 
9
+ LLM_MODEL = ChatOpenAI(model='gpt-4o-mini',temperature=0)
10
+
8
11
  def test_get_modelinfo_tool():
9
12
  '''
10
13
  Test the get_modelinfo tool.
11
14
  '''
12
15
  unique_id = 12345
13
- app = get_app(unique_id)
16
+ app = get_app(unique_id, LLM_MODEL)
14
17
  config = {"configurable": {"thread_id": unique_id}}
15
18
  # Update state
16
19
  app.update_state(config,
@@ -33,7 +36,7 @@ def test_model_with_no_species():
33
36
  This should raise a tool error.
34
37
  '''
35
38
  unique_id = 12345
36
- app = get_app(unique_id)
39
+ app = get_app(unique_id, LLM_MODEL)
37
40
  config = {"configurable": {"thread_id": unique_id}}
38
41
  prompt = "Extract all species from model 20"
39
42
  # Test the tool get_modelinfo
@@ -64,7 +67,7 @@ def test_model_with_no_parameters():
64
67
  This should raise a tool error.
65
68
  '''
66
69
  unique_id = 12345
67
- app = get_app(unique_id)
70
+ app = get_app(unique_id, LLM_MODEL)
68
71
  config = {"configurable": {"thread_id": unique_id}}
69
72
  prompt = "Extract all parameters from model 10"
70
73
  # Test the tool get_modelinfo
@@ -14,9 +14,8 @@ def test_integration():
14
14
  Test the integration of the tools.
15
15
  '''
16
16
  unique_id = 1234567
17
- app = get_app(unique_id)
17
+ app = get_app(unique_id, llm_model=LLM_MODEL)
18
18
  config = {"configurable": {"thread_id": unique_id}}
19
- app.update_state(config, {"llm_model": LLM_MODEL})
20
19
  # ##########################################
21
20
  # ## Test simulate_model tool
22
21
  # ##########################################
@@ -4,8 +4,11 @@ Test cases for Talk2Biomodels parameter scan tool.
4
4
 
5
5
  import pandas as pd
6
6
  from langchain_core.messages import HumanMessage, ToolMessage
7
+ from langchain_openai import ChatOpenAI
7
8
  from ..agents.t2b_agent import get_app
8
9
 
10
+ LLM_MODEL = ChatOpenAI(model='gpt-4o-mini', temperature=0)
11
+
9
12
  def test_param_scan_tool():
10
13
  '''
11
14
  In this test, we will test the parameter_scan tool.
@@ -27,9 +30,8 @@ def test_param_scan_tool():
27
30
 
28
31
  '''
29
32
  unique_id = 1234
30
- app = get_app(unique_id)
33
+ app = get_app(unique_id, llm_model=LLM_MODEL)
31
34
  config = {"configurable": {"thread_id": unique_id}}
32
- app.update_state(config, {"llm_model": "gpt-4o-mini"})
33
35
  prompt = """How will the value of Ab in serum in model 537 change
34
36
  if the param kIL6Rbind is varied from 1 to 100 in steps of 10?
35
37
  Set the initial `DoseQ2W` concentration to 300. Assume
@@ -8,6 +8,8 @@ from langchain_openai import ChatOpenAI
8
8
  from langchain_nvidia_ai_endpoints import NVIDIAEmbeddings
9
9
  from ..agents.t2b_agent import get_app
10
10
 
11
+ LLM_MODEL = ChatOpenAI(model='gpt-4o-mini', temperature=0)
12
+
11
13
  class Article(BaseModel):
12
14
  '''
13
15
  Article schema.
@@ -19,7 +21,7 @@ def test_query_article_with_an_article():
19
21
  Test the query_article tool by providing an article.
20
22
  '''
21
23
  unique_id = 12345
22
- app = get_app(unique_id)
24
+ app = get_app(unique_id, llm_model=LLM_MODEL)
23
25
  config = {"configurable": {"thread_id": unique_id}}
24
26
  # Update state by providing the pdf file name
25
27
  # and the text embedding model
@@ -35,7 +37,7 @@ def test_query_article_with_an_article():
35
37
  # Get the response from the tool
36
38
  assistant_msg = response["messages"][-1].content
37
39
  # Prepare a LLM that can be used as a judge
38
- llm = ChatOpenAI(model='gpt-4o-mini', temperature=0)
40
+ llm = LLM_MODEL
39
41
  # Make it return a structured output
40
42
  structured_llm = llm.with_structured_output(Article)
41
43
  # Prepare a prompt for the judge
@@ -55,7 +57,7 @@ def test_query_article_without_an_article():
55
57
  The status of the tool should be error.
56
58
  '''
57
59
  unique_id = 12345
58
- app = get_app(unique_id)
60
+ app = get_app(unique_id, llm_model=LLM_MODEL)
59
61
  config = {"configurable": {"thread_id": unique_id}}
60
62
  prompt = "What is the title of the uploaded article?"
61
63
  # Update state by providing the text embedding model
@@ -3,20 +3,23 @@ Test cases for Talk2Biomodels search models tool.
3
3
  '''
4
4
 
5
5
  from langchain_core.messages import HumanMessage, ToolMessage
6
- from langchain_nvidia_ai_endpoints import ChatNVIDIA
6
+ from langchain_openai import ChatOpenAI
7
7
  from ..agents.t2b_agent import get_app
8
8
 
9
+ LLM_MODEL = ChatOpenAI(model='gpt-4o-mini', temperature=0)
10
+
9
11
  def test_search_models_tool():
10
12
  '''
11
13
  Test the search_models tool.
12
14
  '''
13
15
  unique_id = 12345
14
- app = get_app(unique_id)
16
+ app = get_app(unique_id, llm_model=LLM_MODEL)
15
17
  config = {"configurable": {"thread_id": unique_id}}
16
- # Update state
17
- app.update_state(config,
18
- {"llm_model": ChatNVIDIA(model="meta/llama-3.3-70b-instruct")})
19
18
  prompt = "Search for models on Crohn's disease."
19
+ app.update_state(
20
+ config,
21
+ {"llm_model": LLM_MODEL}
22
+ )
20
23
  # Test the tool get_modelinfo
21
24
  response = app.invoke(
22
25
  {"messages": [HumanMessage(content=prompt)]},
@@ -3,17 +3,19 @@ Test cases for Talk2Biomodels.
3
3
  '''
4
4
 
5
5
  from langchain_core.messages import HumanMessage
6
+ from langchain_openai import ChatOpenAI
6
7
  from ..agents.t2b_agent import get_app
7
8
 
9
+ LLM_MODEL = ChatOpenAI(model='gpt-4o-mini', temperature=0)
10
+
8
11
  def test_simulate_model_tool():
9
12
  '''
10
13
  Test the simulate_model tool when simulating
11
14
  multiple models.
12
15
  '''
13
16
  unique_id = 123
14
- app = get_app(unique_id)
17
+ app = get_app(unique_id, llm_model=LLM_MODEL)
15
18
  config = {"configurable": {"thread_id": unique_id}}
16
- app.update_state(config, {"llm_model": "gpt-4o-mini"})
17
19
  # Upload a model to the state
18
20
  app.update_state(config,
19
21
  {"sbml_file_path": ["aiagents4pharma/talk2biomodels/tests/BIOMD0000000449_url.xml"]})
@@ -13,9 +13,12 @@ def test_steady_state_tool():
13
13
  Test the steady_state tool.
14
14
  '''
15
15
  unique_id = 123
16
- app = get_app(unique_id)
16
+ app = get_app(unique_id, llm_model=LLM_MODEL)
17
17
  config = {"configurable": {"thread_id": unique_id}}
18
- app.update_state(config, {"llm_model": LLM_MODEL})
18
+ app.update_state(
19
+ config,
20
+ {"llm_model": LLM_MODEL}
21
+ )
19
22
  #########################################################
20
23
  # In this case, we will test if the tool returns an error
21
24
  # when the model does not achieve a steady state. The tool
@@ -5,7 +5,6 @@ This is the agent file for the Talk2KnowledgeGraphs agent.
5
5
  import logging
6
6
  from typing import Annotated
7
7
  import hydra
8
- from langchain_ollama import ChatOllama
9
8
  from langchain_core.language_models.chat_models import BaseChatModel
10
9
  from langgraph.checkpoint.memory import MemorySaver
11
10
  from langgraph.graph import START, StateGraph
@@ -19,7 +18,7 @@ from ..states.state_talk2knowledgegraphs import Talk2KnowledgeGraphs
19
18
  logging.basicConfig(level=logging.INFO)
20
19
  logger = logging.getLogger(__name__)
21
20
 
22
- def get_app(uniq_id, llm_model: BaseChatModel=ChatOllama(model='llama3.2:1b', temperature=0.0)):
21
+ def get_app(uniq_id, llm_model: BaseChatModel):
23
22
  '''
24
23
  This function returns the langraph app.
25
24
  '''
@@ -54,7 +53,8 @@ def get_app(uniq_id, llm_model: BaseChatModel=ChatOllama(model='llama3.2:1b', te
54
53
  llm_model,
55
54
  tools=tools,
56
55
  state_schema=Talk2KnowledgeGraphs,
57
- state_modifier=cfg.state_modifier,
56
+ prompt=cfg.state_modifier,
57
+ version='v2',
58
58
  checkpointer=MemorySaver()
59
59
  )
60
60
 
@@ -14,7 +14,6 @@ from pydantic import BaseModel
14
14
  import hydra
15
15
  from langchain_core.language_models.chat_models import BaseChatModel
16
16
  from langchain_core.messages import SystemMessage, HumanMessage, AIMessage
17
- from langchain_openai import ChatOpenAI
18
17
  from langgraph.checkpoint.memory import MemorySaver
19
18
  from langgraph.graph import END, START, StateGraph
20
19
  from langgraph.types import Command
@@ -119,7 +118,7 @@ def make_supervisor_node(llm_model: BaseChatModel, thread_id: str) -> Callable:
119
118
 
120
119
  def get_app(
121
120
  thread_id: str,
122
- llm_model: BaseChatModel = ChatOpenAI(model="gpt-4o-mini", temperature=0),
121
+ llm_model: BaseChatModel
123
122
  ):
124
123
  """
125
124
  Initializes and returns the LangGraph-based hierarchical agent system.
@@ -7,7 +7,6 @@ Agent for interacting with Semantic Scholar
7
7
  import logging
8
8
  from typing import Any, Dict
9
9
  import hydra
10
- from langchain_openai import ChatOpenAI
11
10
  from langchain_core.language_models.chat_models import BaseChatModel
12
11
  from langgraph.graph import START, StateGraph
13
12
  from langgraph.prebuilt import create_react_agent, ToolNode
@@ -30,7 +29,7 @@ logger = logging.getLogger(__name__)
30
29
 
31
30
 
32
31
  def get_app(
33
- uniq_id, llm_model: BaseChatModel = ChatOpenAI(model="gpt-4o-mini", temperature=0)
32
+ uniq_id, llm_model: BaseChatModel
34
33
  ):
35
34
  """
36
35
  Initializes and returns the LangGraph application for the Semantic Scholar (S2) agent.
@@ -7,7 +7,7 @@ Agent for interacting with Zotero
7
7
  import logging
8
8
  from typing import Any, Dict
9
9
  import hydra
10
- from langchain_openai import ChatOpenAI
10
+
11
11
  from langchain_core.language_models.chat_models import BaseChatModel
12
12
  from langgraph.graph import START, StateGraph
13
13
  from langgraph.prebuilt import create_react_agent, ToolNode
@@ -26,7 +26,7 @@ logger = logging.getLogger(__name__)
26
26
 
27
27
 
28
28
  def get_app(
29
- uniq_id, llm_model: BaseChatModel = ChatOpenAI(model="gpt-4o-mini", temperature=0)
29
+ uniq_id, llm_model: BaseChatModel
30
30
  ):
31
31
  """
32
32
  Initializes and returns the LangGraph application for the Zotero agent.
@@ -7,11 +7,12 @@ import pytest
7
7
  from langgraph.types import Command
8
8
  from langgraph.graph import END
9
9
  from langchain_core.messages import HumanMessage, AIMessage
10
+ from langchain_openai import ChatOpenAI
10
11
  from aiagents4pharma.talk2scholars.agents.main_agent import get_app
11
12
  from aiagents4pharma.talk2scholars.state.state_talk2scholars import Talk2Scholars
12
13
 
13
14
  # pylint: disable=redefined-outer-name
14
-
15
+ LLM_MODEL = ChatOpenAI(model='gpt-4o-mini', temperature=0)
15
16
 
16
17
  @pytest.fixture
17
18
  def mock_state():
@@ -68,7 +69,7 @@ def test_call_s2_agent(mock_state, mock_s2_agent, mock_supervisor, monkeypatch):
68
69
  )
69
70
 
70
71
  # Initialize the LangGraph application
71
- app = get_app(thread_id="test_thread")
72
+ app = get_app(thread_id="test_thread", llm_model=LLM_MODEL)
72
73
 
73
74
  # Simulate running the workflow and provide required `configurable` parameters
74
75
  result = app.invoke(
@@ -7,11 +7,12 @@ import pytest
7
7
  from langgraph.types import Command
8
8
  from langgraph.graph import END
9
9
  from langchain_core.messages import HumanMessage, AIMessage
10
+ from langchain_openai import ChatOpenAI
10
11
  from aiagents4pharma.talk2scholars.agents.main_agent import get_app
11
12
  from aiagents4pharma.talk2scholars.state.state_talk2scholars import Talk2Scholars
12
13
 
13
14
  # pylint: disable=redefined-outer-name
14
-
15
+ LLM_MODEL = ChatOpenAI(model='gpt-4o-mini', temperature=0)
15
16
 
16
17
  @pytest.fixture
17
18
  def test_state():
@@ -68,7 +69,7 @@ def test_zotero_integration(
68
69
  )
69
70
 
70
71
  # Initialize the LangGraph application
71
- app = get_app(thread_id="test_thread")
72
+ app = get_app(thread_id="test_thread", llm_model=LLM_MODEL)
72
73
 
73
74
  # Run the full workflow (mocked Zotero agent is called)
74
75
  result = app.invoke(
@@ -63,9 +63,10 @@ def test_get_hydra_config():
63
63
  def test_hydra_failure():
64
64
  """Test exception handling when Hydra fails to load config."""
65
65
  thread_id = "test_thread"
66
+ llm_mock = Mock()
66
67
  with patch("hydra.initialize", side_effect=Exception("Hydra error")):
67
68
  with pytest.raises(Exception) as exc_info:
68
- get_app(thread_id)
69
+ get_app(thread_id, llm_model=llm_mock)
69
70
  assert "Hydra error" in str(exc_info.value)
70
71
 
71
72
 
@@ -6,9 +6,11 @@ Updated Unit Tests for the S2 agent (Semantic Scholar sub-agent).
6
6
  from unittest import mock
7
7
  import pytest
8
8
  from langchain_core.messages import HumanMessage, AIMessage
9
+ from langchain_openai import ChatOpenAI
9
10
  from ..agents.s2_agent import get_app
10
11
  from ..state.state_talk2scholars import Talk2Scholars
11
12
 
13
+ LLM_MODEL = ChatOpenAI(model='gpt-4o-mini', temperature=0)
12
14
 
13
15
  @pytest.fixture(autouse=True)
14
16
  def mock_hydra_fixture():
@@ -71,7 +73,7 @@ def test_s2_agent_initialization():
71
73
  "aiagents4pharma.talk2scholars.agents.s2_agent.create_react_agent"
72
74
  ) as mock_create:
73
75
  mock_create.return_value = mock.Mock()
74
- app = get_app(thread_id)
76
+ app = get_app(thread_id, llm_model=LLM_MODEL)
75
77
  assert app is not None
76
78
  assert mock_create.called
77
79
 
@@ -89,7 +91,7 @@ def test_s2_agent_invocation():
89
91
  "messages": [AIMessage(content="Here are some AI papers")],
90
92
  "papers": {"id123": "AI Research Paper"},
91
93
  }
92
- app = get_app(thread_id)
94
+ app = get_app(thread_id, llm_model=LLM_MODEL)
93
95
  result = app.invoke(
94
96
  mock_state,
95
97
  config={
@@ -122,7 +124,7 @@ def test_s2_agent_tools_assignment(request):
122
124
  mock_tool_instance = mock.Mock()
123
125
  mock_tool_instance.tools = mock_tools
124
126
  mock_toolnode.return_value = mock_tool_instance
125
- get_app(thread_id)
127
+ get_app(thread_id, llm_model=LLM_MODEL)
126
128
  assert mock_toolnode.called
127
129
  assert len(mock_tool_instance.tools) == 6
128
130
 
@@ -146,7 +148,7 @@ def test_s2_query_results_tool():
146
148
  }, # Ensure the expected key is inside 'papers'
147
149
  "multi_papers": {},
148
150
  }
149
- app = get_app(thread_id)
151
+ app = get_app(thread_id, llm_model=LLM_MODEL)
150
152
  result = app.invoke(
151
153
  mock_state,
152
154
  config={
@@ -180,7 +182,7 @@ def test_s2_retrieve_id_tool():
180
182
  }, # Ensure 'paper_id' is inside 'papers'
181
183
  "multi_papers": {},
182
184
  }
183
- app = get_app(thread_id)
185
+ app = get_app(thread_id, llm_model=LLM_MODEL)
184
186
  result = app.invoke(
185
187
  mock_state,
186
188
  config={
@@ -200,5 +202,5 @@ def test_s2_agent_hydra_failure():
200
202
  thread_id = "test_thread"
201
203
  with mock.patch("hydra.initialize", side_effect=Exception("Hydra error")):
202
204
  with pytest.raises(Exception) as exc_info:
203
- get_app(thread_id)
205
+ get_app(thread_id, llm_model=LLM_MODEL)
204
206
  assert "Hydra error" in str(exc_info.value)
@@ -6,9 +6,11 @@ Updated Unit Tests for the Zotero agent (Zotero Library Managent sub-agent).
6
6
  from unittest import mock
7
7
  import pytest
8
8
  from langchain_core.messages import HumanMessage, AIMessage
9
+ from langchain_openai import ChatOpenAI
9
10
  from ..agents.zotero_agent import get_app
10
11
  from ..state.state_talk2scholars import Talk2Scholars
11
12
 
13
+ LLM_MODEL = ChatOpenAI(model='gpt-4o-mini', temperature=0)
12
14
 
13
15
  @pytest.fixture(autouse=True)
14
16
  def mock_hydra_fixture():
@@ -61,7 +63,7 @@ def test_zotero_agent_initialization():
61
63
  "aiagents4pharma.talk2scholars.agents.zotero_agent.create_react_agent"
62
64
  ) as mock_create:
63
65
  mock_create.return_value = mock.Mock()
64
- app = get_app(thread_id)
66
+ app = get_app(thread_id, llm_model=LLM_MODEL)
65
67
  assert app is not None
66
68
  assert mock_create.called
67
69
 
@@ -79,7 +81,7 @@ def test_zotero_agent_invocation():
79
81
  "messages": [AIMessage(content="Here are some AI papers")],
80
82
  "papers": {"id123": "AI Research Paper"},
81
83
  }
82
- app = get_app(thread_id)
84
+ app = get_app(thread_id, llm_model=LLM_MODEL)
83
85
  result = app.invoke(
84
86
  mock_state,
85
87
  config={
@@ -112,7 +114,7 @@ def test_zotero_agent_tools_assignment(request):
112
114
  mock_tool_instance = mock.Mock()
113
115
  mock_tool_instance.tools = mock_tools
114
116
  mock_toolnode.return_value = mock_tool_instance
115
- get_app(thread_id)
117
+ get_app(thread_id, llm_model=LLM_MODEL)
116
118
  assert mock_toolnode.called
117
119
  assert len(mock_tool_instance.tools) == 4
118
120
 
@@ -136,7 +138,7 @@ def test_s2_query_results_tool():
136
138
  }, # Ensure the expected key is inside 'papers'
137
139
  "multi_papers": {},
138
140
  }
139
- app = get_app(thread_id)
141
+ app = get_app(thread_id, llm_model=LLM_MODEL)
140
142
  result = app.invoke(
141
143
  mock_state,
142
144
  config={
@@ -156,5 +158,5 @@ def test_zotero_agent_hydra_failure():
156
158
  thread_id = "test_thread"
157
159
  with mock.patch("hydra.initialize", side_effect=Exception("Hydra error")):
158
160
  with pytest.raises(Exception) as exc_info:
159
- get_app(thread_id)
161
+ get_app(thread_id, llm_model=LLM_MODEL)
160
162
  assert "Hydra error" in str(exc_info.value)
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.2
2
2
  Name: aiagents4pharma
3
- Version: 1.25.0
3
+ Version: 1.26.0
4
4
  Summary: AI Agents for drug discovery, drug development, and other pharmaceutical R&D.
5
5
  Classifier: Programming Language :: Python :: 3
6
6
  Classifier: License :: OSI Approved :: MIT License
@@ -42,7 +42,6 @@ Requires-Dist: sentence_transformers==3.3.1
42
42
  Requires-Dist: tabulate==0.9.0
43
43
  Requires-Dist: torch==2.2.2
44
44
  Requires-Dist: torch_geometric==2.6.1
45
- Requires-Dist: tqdm==4.66.6
46
45
  Requires-Dist: transformers==4.48.0
47
46
  Requires-Dist: mkdocs==1.6.1
48
47
  Requires-Dist: mkdocs-jupyter==0.25.1
@@ -56,7 +55,6 @@ Requires-Dist: h5py==3.13.0
56
55
  Requires-Dist: igraph==0.11.8
57
56
  Requires-Dist: ipykernel==6.29.5
58
57
  Requires-Dist: ipython==8.32.0
59
- Requires-Dist: numpy==2.1.3
60
58
  Requires-Dist: nbformat==5.10.4
61
59
  Requires-Dist: scipy==1.15.2
62
60
  Requires-Dist: tqdm==4.67.1
@@ -69,6 +67,7 @@ Requires-Dist: scanpy==1.11.0
69
67
  [![Talk2Cells](https://github.com/VirtualPatientEngine/AIAgents4Pharma/actions/workflows/tests_talk2cells.yml/badge.svg)](https://github.com/VirtualPatientEngine/AIAgents4Pharma/actions/workflows/tests_talk2cells.yml)
70
68
  [![Talk2KnowledgeGraphs](https://github.com/VirtualPatientEngine/AIAgents4Pharma/actions/workflows/tests_talk2knowledgegraphs.yml/badge.svg)](https://github.com/VirtualPatientEngine/AIAgents4Pharma/actions/workflows/tests_talk2knowledgegraphs.yml)
71
69
  [![TESTS Talk2Scholars](https://github.com/VirtualPatientEngine/AIAgents4Pharma/actions/workflows/tests_talk2scholars.yml/badge.svg)](https://github.com/VirtualPatientEngine/AIAgents4Pharma/actions/workflows/tests_talk2scholars.yml)
70
+ [![TESTS Talk2AIAgents4Pharma](https://github.com/VirtualPatientEngine/AIAgents4Pharma/actions/workflows/tests_talk2aiagents4pharma.yml/badge.svg)](https://github.com/VirtualPatientEngine/AIAgents4Pharma/actions/workflows/tests_talk2aiagents4pharma.yml)
72
71
  ![GitHub Release](https://img.shields.io/github/v/release/VirtualPatientEngine/AIAgents4Pharma)
73
72
  ![Python Version from PEP 621 TOML](https://img.shields.io/python/required-version-toml?tomlFilePath=https%3A%2F%2Fraw.githubusercontent.com%2FVirtualPatientEngine%2FAIAgents4Pharma%2Frefs%2Fheads%2Fmain%2Fpyproject.toml)
74
73
  ![Docker Pulls](https://img.shields.io/docker/pulls/virtualpatientengine/talk2biomodels?link=https%3A%2F%2Fhub.docker.com%2Frepository%2Fdocker%2Fvirtualpatientengine%2Ftalk2biomodels%2Fgeneral)
@@ -99,23 +98,77 @@ Our toolkit currently consists of the following agents:
99
98
  pip install aiagents4pharma
100
99
  ```
101
100
 
102
- Check out the tutorials on each agent for detailed instrcutions.
101
+ Check out the tutorials on each agent for detailed instructions.
103
102
 
104
103
  #### Option 2: Docker Hub
105
104
 
106
- _Both `Talk2Biomodels` and `Talk2Scholars` are now available on Docker Hub._
105
+ _We now have `Talk2AIAgents4Pharma`, `Talk2Biomodels`, and `Talk2Scholars` available on Docker Hub._
107
106
 
108
- 1. **Pull the Docker images**
107
+ ##### **Run Talk2AIAgents4Pharma and Talk2KnowledgeGraphs**
109
108
 
110
- ```bash
111
- docker pull virtualpatientengine/talk2biomodels
112
- ```
109
+ Talk2AIAgents4Pharma and Talk2KnowledgeGraphs require Ollama for embedding models, so Docker Compose is used to run both containers in the same network.
113
110
 
114
- ```bash
115
- docker pull virtualpatientengine/talk2scholars
111
+ ###### **Setup Environment Variables**
112
+
113
+ 1. Choose the app you want to use:
114
+
115
+ ```sh
116
+ # Navigate to the correct directory before setting up environment variables.
117
+ # Use one of the following commands based on the agent you want to use:
118
+ cd AIAgents4Pharma/aiagents4pharma/talk2aiagents4pharma
119
+ cd AIAgents4Pharma/aiagents4pharma/talk2knowledgegraphs
120
+ ```
121
+
122
+ 2. Copy the `.env.example` file and rename it to `.env`:
123
+ ```sh
124
+ cp .env.example .env
125
+ ```
126
+ 3. Open the `.env` file and add your API keys:
127
+
128
+ ```plaintext
129
+ OPENAI_API_KEY=your_openai_api_key
130
+ NVIDIA_API_KEY=your_nvidia_api_key
131
+ OLLAMA_HOST=http://ollama:11434
132
+ LANGCHAIN_TRACING_V2=true
133
+ LANGCHAIN_API_KEY=your_langchain_api_key_here
134
+ # Notes:
135
+ # - The API endpoint for Ollama is already set in env.example.
136
+ # - Both API keys (OPENAI_API_KEY and NVIDIA_API_KEY) are required for Talk2AIAgents4Pharma.
137
+ # - If using Talk2KnowledgeGraphs separately, only the OPENAI_API_KEY is needed.
138
+ # - Langsmith API for tracing is optional for both, set it in env.example if required.
116
139
  ```
117
140
 
118
- 2. **Run the containers**
141
+ 4. Save the file.
142
+
143
+ To start the containers, run the following command:
144
+
145
+ ```sh
146
+ docker compose --profile cpu up # for CPU mode
147
+ docker compose --profile nvidia up # for GPU mode
148
+ docker compose --profile amd up # for AMD mode
149
+ ```
150
+
151
+ This will:
152
+
153
+ - Pull the latest images if they are not already available.
154
+ - Start both Talk2AIAgents4Pharma or Talk2KnowledgeGraphs and Ollama containers in the same network.
155
+ - Ensure Ollama is running first before launching Talk2AIAgents4Pharma or Talk2KnowledgeGraphs.
156
+
157
+ To Access the web app, open your browser and go to:
158
+
159
+ ```
160
+ http://localhost:8501
161
+ ```
162
+
163
+ To stop the containers, run:
164
+
165
+ ```sh
166
+ docker compose down
167
+ ```
168
+
169
+ ##### **Run Talk2Biomodels and Talk2Scholars**
170
+
171
+ 1. **Run the containers**
119
172
 
120
173
  ```bash
121
174
  docker run -d \
@@ -136,8 +189,8 @@ _Both `Talk2Biomodels` and `Talk2Scholars` are now available on Docker Hub._
136
189
  virtualpatientengine/talk2scholars
137
190
  ```
138
191
 
139
- 3. **Access the Web App**
140
- Open your browser and go to:
192
+ 2. **Access the Web App**
193
+ Open your browser and go to:
141
194
 
142
195
  ```
143
196
  http://localhost:8501
@@ -163,9 +216,43 @@ _Both `Talk2Biomodels` and `Talk2Scholars` are now available on Docker Hub._
163
216
  cd AIAgents4Pharma
164
217
  ```
165
218
  2. **Install dependencies:**
219
+
166
220
  ```bash
167
221
  pip install -r requirements.txt
168
222
  ```
223
+
224
+ ⚠️ The current version of T2KG requires additional Ollama library to be installed.
225
+
226
+ Ollama can be easily downloaded and installed from the following link: [https://ollama.com/download](https://ollama.com/download)
227
+
228
+ As an alternative, use the following commands to install the library using terminal and to pull necessary model:
229
+
230
+ - Ubuntu:
231
+ ```
232
+ curl -fsSL https://ollama.com/install.sh | sh
233
+ ollama pull nomic-embed-text
234
+ ```
235
+ - Windows:
236
+ ```
237
+ curl -L https://ollama.com/download/ollama-windows-amd64.zip -o ollama-windows-amd64.zip
238
+ tar -xzf .\ollama-windows-amd64.zip
239
+ start ollama serve
240
+ ollama pull nomic-embed-text
241
+ ```
242
+ - macOS:
243
+ ```
244
+ brew install ollama
245
+ ollama pull nomic-embed-text
246
+ ```
247
+ A list of pulled Ollama models can be checked using the following command:
248
+
249
+ ```
250
+ ollama list
251
+ ```
252
+
253
+ ⚠️ `pcst_fast 1.0.10` library requires `Microsoft Visual C++ 14.0` or greater to be installed.
254
+ You can download `Microsoft C++ Build Tools` from [here](https://visualstudio.microsoft.com/visual-cpp-build-tools/).
255
+
169
256
  3. **Initialize OPENAI_API_KEY and NVIDIA_API_KEY**
170
257
 
171
258
  ```bash
@@ -235,4 +322,4 @@ Check out our [CONTRIBUTING.md](CONTRIBUTING.md) for more information.
235
322
 
236
323
  ## Feedback
237
324
 
238
- Questions/Bug reports/Feature requests/Comments/Suggestions? We welcome all. Please use `Isssues` or `Discussions` 😀
325
+ Questions/Bug reports/Feature requests/Comments/Suggestions? We welcome all. Please use `Issues` or `Discussions` 😀
@@ -1,7 +1,7 @@
1
1
  aiagents4pharma/__init__.py,sha256=7xnvthMuxYurECWvyb0_yaPJ18SsqvmkKPTCxgbQlNQ,186
2
2
  aiagents4pharma/talk2aiagents4pharma/__init__.py,sha256=KOPe8cZ-ROQ6EGn8FeejRFUPokayKRMTgiXFyOpZGoA,122
3
3
  aiagents4pharma/talk2aiagents4pharma/agents/__init__.py,sha256=Cc1RitlLGzJ5d_dCSUdguZH417nlJux1qVCVS2M9t30,129
4
- aiagents4pharma/talk2aiagents4pharma/agents/main_agent.py,sha256=oVHYFXHmwq8y6e41JvmRYDXvCjItqY7setpcC2U2y6Q,1870
4
+ aiagents4pharma/talk2aiagents4pharma/agents/main_agent.py,sha256=s0mrOk4DuAg7IkzB1YGyl_8wjxF2T_ReZENZirvjr94,2810
5
5
  aiagents4pharma/talk2aiagents4pharma/configs/__init__.py,sha256=5ah__-8XyRblwT0U1ByRigNjt_GyCheu7zce4aM-eZE,68
6
6
  aiagents4pharma/talk2aiagents4pharma/configs/config.yaml,sha256=VnbMbVSYfCh68cHZ0JLu00UjOUmapejN3EsN3lnBXtU,51
7
7
  aiagents4pharma/talk2aiagents4pharma/configs/agents/__init__.py,sha256=zrJcq-4m0YUKfSlRGC8KzBmEooaASKuL_Y75yDp-ZoA,72
@@ -9,10 +9,10 @@ aiagents4pharma/talk2aiagents4pharma/configs/agents/main_agent/default.yaml,sha2
9
9
  aiagents4pharma/talk2aiagents4pharma/states/__init__.py,sha256=3wSvCpM29oqvVjhbhabm7FNm9Zt0rHO5tEn63YW6doc,108
10
10
  aiagents4pharma/talk2aiagents4pharma/states/state_talk2aiagents4pharma.py,sha256=NxujEBDKubvpV9UG7ERTDRB6psr0XnObCNHyztLAhgo,485
11
11
  aiagents4pharma/talk2aiagents4pharma/tests/__init__.py,sha256=Jbw5tJxSrjGoaK5IX3pJWDCNzhrVQ10lkYq2oQ_KQD8,45
12
- aiagents4pharma/talk2aiagents4pharma/tests/test_main_agent.py,sha256=H8jcSZlzyt0wkijF_hgX8p63moXejbdP_W2xrWGTu3g,4122
12
+ aiagents4pharma/talk2aiagents4pharma/tests/test_main_agent.py,sha256=ndHQT4ycWy-uKRAND7JmX_SuNg4g9hJw4UCW0CbKSp0,4165
13
13
  aiagents4pharma/talk2biomodels/__init__.py,sha256=1cq1HX2xoi_a0nDPuXYoSTrnL26OHQBW3zXNwwwjFO0,181
14
14
  aiagents4pharma/talk2biomodels/agents/__init__.py,sha256=sn5-fREjMdEvb-OUan3iOqrgYGjplNx3J8hYOaW0Po8,128
15
- aiagents4pharma/talk2biomodels/agents/t2b_agent.py,sha256=1NxSQbh5wbDpnap4mHwzSIjjHP1xakE2d1Pg5bHtDrE,3522
15
+ aiagents4pharma/talk2biomodels/agents/t2b_agent.py,sha256=g0DIW5P-dtJoVyG4weFdDgTrJPL_Dx1MMbTWextJDZ4,3455
16
16
  aiagents4pharma/talk2biomodels/api/__init__.py,sha256=_GmDQqDLYpsUPUeE1nBNlT5AI9oTXIcqgOfNfvmonqA,123
17
17
  aiagents4pharma/talk2biomodels/api/kegg.py,sha256=QzYDAfJ16E7tbHGxP8ZNWRizMkMRS_HJuucueXEC1Gg,2943
18
18
  aiagents4pharma/talk2biomodels/api/ols.py,sha256=qq0Qy-gJDxanQW-HfCChDsTQsY1M41ua8hMlTnfuzrA,2202
@@ -36,17 +36,17 @@ aiagents4pharma/talk2biomodels/states/__init__.py,sha256=YLg1-N0D9qyRRLRqwqfLCLA
36
36
  aiagents4pharma/talk2biomodels/states/state_talk2biomodels.py,sha256=S1UtXvocWR8Y9OVUp6pIDFnmaCcjbwmUbW8u79TuGcg,1508
37
37
  aiagents4pharma/talk2biomodels/tests/__init__.py,sha256=Jbw5tJxSrjGoaK5IX3pJWDCNzhrVQ10lkYq2oQ_KQD8,45
38
38
  aiagents4pharma/talk2biomodels/tests/test_api.py,sha256=7Kz2r5F5tjmn3F0LoM33oP-21W633936YHiyf5toGg0,1716
39
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- aiagents4pharma/talk2biomodels/tests/test_param_scan.py,sha256=vRbnn4uVWFbfZbU4gVCjHi5WDCUrErut8ElzAPE5y84,2648
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+ aiagents4pharma/talk2biomodels/tests/test_param_scan.py,sha256=qnhDRlKLIPZbWHJdsxIYCUuM7CmfCGXIQ6_1NxKCHIE,2710
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+ aiagents4pharma/talk2biomodels/tests/test_query_article.py,sha256=6rB99N6wuh4P551Bdcj1M1VuaSoTbon358Yb-4nW3IQ,3250
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+ aiagents4pharma/talk2biomodels/tests/test_search_models.py,sha256=b7wU1cDPA_gvJ2eGouGD7r1RlWMQagn72E4ZzeoAkmE,1303
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+ aiagents4pharma/talk2biomodels/tests/test_simulate_model.py,sha256=BS6aNrjDCz5eSBj7xKOrljOydIJSvTxJ08hYG2y87J0,1549
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+ aiagents4pharma/talk2biomodels/tests/test_steady_state.py,sha256=_6oJAJn-8aP8glTANEBub0_Hnp--Yg9DlN0_8srVIxI,3611
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+ aiagents4pharma/talk2scholars/tests/test_call_zotero.py,sha256=N4g6Pt2vuaxIhHQbIqlMaDUF4O7vIvRqa7pPIkpL8FI,3314
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- aiagents4pharma/talk2scholars/tests/test_main_agent.py,sha256=VS5M5sqL0rfSma_pxsGDOH-39K8pJJEbCfTocaWBTOc,4276
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- aiagents4pharma/talk2scholars/tests/test_s2_agent.py,sha256=-yEoG2v5SMkCLCrSA2DFcNE-xMOSn97N4UTomzCeW40,7559
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+ aiagents4pharma/talk2scholars/tests/test_s2_agent.py,sha256=BhW1wGc-wUPS4fwNBQRtBXJaJ_i7L6t_G9Bq57fK7rI,7784
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- aiagents4pharma/talk2scholars/tests/test_zotero_agent.py,sha256=sqoMo2nZPChRiTIb4kWKDLp8iPzCOEKSYcnj9XzE6wg,5932
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+ aiagents4pharma/talk2scholars/tests/test_zotero_agent.py,sha256=3TKz6yjNfYulaQv-MBv1zXCmR9xh9g3ju4Ge5HDdt1o,6136
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@@ -186,8 +186,8 @@ aiagents4pharma/talk2scholars/tools/s2/search.py,sha256=i5KMFJWK31CjYtVT1McJpLzg
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- aiagents4pharma-1.25.0.dist-info/LICENSE,sha256=IcIbyB1Hyk5ZDah03VNQvJkbNk2hkBCDqQ8qtnCvB4Q,1077
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- aiagents4pharma-1.25.0.dist-info/METADATA,sha256=GcI8CTr7TUVIlC35PVwhhBi-5LEn6bTd2r3FVhtHCC4,9469
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- aiagents4pharma-1.25.0.dist-info/WHEEL,sha256=jB7zZ3N9hIM9adW7qlTAyycLYW9npaWKLRzaoVcLKcM,91
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- aiagents4pharma-1.25.0.dist-info/top_level.txt,sha256=-AH8rMmrSnJtq7HaAObS78UU-cTCwvX660dSxeM7a0A,16
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- aiagents4pharma-1.25.0.dist-info/RECORD,,
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+ aiagents4pharma-1.26.0.dist-info/LICENSE,sha256=IcIbyB1Hyk5ZDah03VNQvJkbNk2hkBCDqQ8qtnCvB4Q,1077
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+ aiagents4pharma-1.26.0.dist-info/METADATA,sha256=qsXeD9uF6EQNZyWTWhm1T9YmKx286liyVn-W5CdIxCM,12585
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+ aiagents4pharma-1.26.0.dist-info/WHEEL,sha256=jB7zZ3N9hIM9adW7qlTAyycLYW9npaWKLRzaoVcLKcM,91
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+ aiagents4pharma-1.26.0.dist-info/top_level.txt,sha256=-AH8rMmrSnJtq7HaAObS78UU-cTCwvX660dSxeM7a0A,16
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+ aiagents4pharma-1.26.0.dist-info/RECORD,,