[WIP] pinned preprint versions of langchain and pqa (#12)

* pinned preprint versions of langchain, open and pqa, not sure if it'll work

* added async where needed

* enabled pqa test

chemcrow/tools/rxn4chem.py

@@ -53,3 +53,6 @@ def _run(self, reactants: str) -> str:
         product = res_dict["productMolecule"]["smiles"]
 
         return product
+
+    async def _arun(self, cas_number):
+        raise NotImplementedError("Async not implemented.")

chemcrow/tools/safety.py

@@ -160,6 +160,9 @@ def _run(self, cas: str) -> str:
 
         data = self.mol_safety.get_safety_summary(cas)
         return self.llm_chain.run(" ".join(data))
+
+    async def _arun(self, cas_number):
+        raise NotImplementedError("Async not implemented.")
 
 
 
@@ -185,4 +188,7 @@ def _run(self, cas_number):
             return "Molecule is explosive"
         else:
             return "Molecule is not known to be explosive."
+
+    async def _arun(self, cas_number):
+        raise NotImplementedError("Async not implemented.")
 

chemcrow/tools/search.py

@@ -1,95 +1,91 @@
 import os
 import re
-from typing import Optional
-
-import langchain
 import paperqa
+import langchain
 import paperscraper
 from langchain import SerpAPIWrapper
-from langchain.base_language import BaseLanguageModel
-from langchain.chains import LLMChain
-from langchain.tools import BaseTool
-from pydantic import validator
 from pypdf.errors import PdfReadError
+from langchain.tools import BaseTool
+from langchain.base_language import BaseLanguageModel
 
 
-class LitSearch(BaseTool):
-    name = "LiteratureSearch"
-    description = (
-        "Input a specific question, returns an answer from literature search. "
-        "Do not mention any specific molecule names, but use more general features to formulate your questions."
+def paper_search(search, pdir="query"):
+    try:
+        return paperscraper.search_papers(search, pdir=pdir)
+    except KeyError:
+        return {}
+
+def partial(func, *args, **kwargs):
+    """
+    This function is a workaround for the partial function error in new langchain versions.
+    This can be removed if langchain adds support for partial functions.
+    """
+    def wrapped(*args_wrapped, **kwargs_wrapped):
+        final_args = args + args_wrapped
+        final_kwargs = {**kwargs, **kwargs_wrapped}
+        return func(*final_args, **final_kwargs)
+    return wrapped
+
+def scholar2result_llm(llm, query, search=None):
+    """Useful to answer questions that require technical knowledge. Ask a specific question."""
+
+    prompt = langchain.prompts.PromptTemplate(
+        input_variables=["question"],
+        template="I would like to find scholarly papers to answer this question: {question}. "
+        'A search query that would bring up papers that can answer this question would be: "',
     )
-    llm: BaseLanguageModel
-    query_chain: Optional[LLMChain] = None
-    pdir: str = "query"
-    searches: int = 2
-    verbose: bool = False
-    docs: Optional[paperqa.Docs] = None
+    query_chain = langchain.chains.LLMChain(llm=llm, prompt=prompt)
 
-    @validator("query_chain", always=True)
-    def init_query_chain(cls, v, values):
-        if v is None:
-            search_prompt = langchain.prompts.PromptTemplate(
-                input_variables=["question", "count"],
-                template="We want to answer the following question: {question} \n"
-                "Provide {count} keyword searches (one search per line) "
-                "that will find papers to help answer the question. "
-                "Do not use boolean operators. "
-                "Make some searches broad and some narrow. "
-                "Do not use boolean operators or quotes.\n\n"
-                "1. ",
-            )
-            v = LLMChain(llm=values["llm"], prompt=search_prompt)
-        return v
+    if not os.path.isdir("./query"):
+        os.mkdir("query/")
 
-    @validator("pdir", always=True)
-    def init_pdir(cls, v):
-        if not os.path.isdir(v):
-            os.mkdir(v)
-        return v
+    if search is None:
+        search = query_chain.run(query)
+    print("\nSearch:", search)
+    papers = paper_search(search, pdir=f"query/{re.sub(' ', '', search)}")
 
-    def paper_search(self, search):
+    if len(papers) == 0:
+        return "Not enough papers found"
+    docs = paperqa.Docs(llm=llm)
+    not_loaded = 0
+    for path, data in papers.items():
         try:
-            return paperscraper.search_papers(
-                search, pdir=self.pdir, batch_size=6, limit=4, verbose=False
-            )
-        except KeyError:
-            return {}
+            docs.add(path, data["citation"])
+        except (ValueError, FileNotFoundError, PdfReadError) as e:
+            not_loaded += 1
 
-    def _run(self, query: str) -> str:
-        if self.verbose:
-            print("\n\nChoosing search terms\n1. ", end="")
-        searches = self.query_chain.run(question=query, count=self.searches)
-        print("")
-        queries = [s for s in searches.split("\n") if len(s) > 3]
-        # remove 2., 3. from queries
-        queries = [re.sub(r"^\d+\.\s*", "", q) for q in queries]
-        # remove quotes
-        queries = [re.sub(r"\"", "", q) for q in queries]
-        papers = {}
-        for q in queries:
-            papers.update(self.paper_search(q))
-            if self.verbose:
-                print(f"retrieved {len(papers)} papers total")
+    print(f"\nFound {len(papers.items())} papers but couldn't load {not_loaded}")
+    return docs.query(query, length_prompt="about 100 words").answer
 
-        if len(papers) == 0:
-            return "Not enough papers found"
-        if self.docs is None:
-            self.docs = paperqa.Docs(
-                llm=self.llm, summary_llm="gpt-3.5-turbo", memory=True
-            )
-        not_loaded = 0
-        for path, data in papers.items():
-            try:
-                self.docs.add(path, citation=data["citation"], docname=data["key"])
-            except (ValueError, PdfReadError):
-                not_loaded += 1
 
-        if not_loaded:
-            print(f"\nFound {len(papers.items())} papers, couldn't load {not_loaded}")
-        return self.docs.query(query, length_prompt="about 100 words").answer
+def web_search(keywords, search_engine="google"):
+    try:
+        return SerpAPIWrapper(
+            serpapi_api_key=os.getenv("SERP_API_KEY"), search_engine=search_engine
+        ).run(keywords)
+    except:
+        return "No results, try another search"
+
 
+class LitSearch(BaseTool):
+    name = "LiteratureSearch"
+    description = (
+        "Input a specific question, returns an answer from literature search. "
+        "Do not mention any specific molecule names, but use more general features to formulate your questions."
+    )
+    llm: BaseLanguageModel
+    def _run(self, query: str) -> str:
+        return scholar2result_llm(self.llm, query)
     async def _arun(self, query: str) -> str:
-        """Use the tool asynchronously."""
-        raise NotImplementedError()
-
+        raise NotImplementedError("Async not implemented")
+
+class WebSearch(BaseTool):
+    name = "WebSearch"
+    description = (
+        "Input a specific question, returns an answer from web search. "
+        "Do not mention any specific molecule names, but use more general features to formulate your questions."
+    )
+    def _run(self, query: str) -> str:
+        return web_search(query)
+    async def _arun(self, query: str) -> str:
+        raise NotImplementedError("Async not implemented")

setup.py

@@ -20,10 +20,11 @@
         "ipython",
         "rdkit",
         "synspace",
+        "openai==0.27.8",
         "molbloom",
-        "paper-qa>=3.0.0",
+        "paper-qa==1.1.1",
         "google-search-results",
-        "langchain",
+        "langchain==0.0.234",
         "nest_asyncio",
         "tiktoken",
         "rmrkl",

tests/test_search.py

@@ -15,12 +15,12 @@ def questions():
     return qs
 
 
-#def test_litsearch(questions):
-#    llm = ChatOpenAI()
-#    searchtool = LitSearch(llm=llm)
-#
-#    for q in questions:
-#        ans = searchtool(q)
-#        assert isinstance(ans, str)
-#        assert len(ans) > 0
+def test_litsearch(questions):
+    llm = ChatOpenAI()
+    searchtool = LitSearch(llm=llm)
+
+    for q in questions:
+        ans = searchtool(q)
+        assert isinstance(ans, str)
+        assert len(ans) > 0