Replace RXN4Chem: Running retrosynthesis and reaction prediction locally.

.gitignore

@@ -131,3 +131,10 @@ dmypy.json
 local/
 *ipynb
 query/
+
+# Models in docker directory
+**/docker/molecular-transformer/*txt
+*.pt
+*onnx
+**/docker/*/files/*csv.gz
+**/docker/*/files/*hdf5

README.md

@@ -60,6 +60,31 @@ chem_model = ChemCrow(model="gpt-4-0613", temp=0.1, streaming=False)
 chem_model.run("What is the molecular weight of tylenol?")
 ```
 
+
+## 🛠️ Self-hosting of some tools.
+
+By default, ChemCrow relies on the RXN4Chem API for retrosynthetic planning and reaction product prediction. This can however be slow and depends on you having an API key.
+
+Optionally, you can also self host these tools by running some pre-made docker images.
+
+Run 
+
+```
+docker run --gpus all -d -p 8051:5000 doncamilom/rxnpred:latest
+docker run --gpus all -d -p 8052:5000 doncamilom/retrosynthesis:latest
+```
+
+
+Now ChemCrow can be used like this:
+
+```python
+from chemcrow.agents import ChemCrow
+
+chem_model = ChemCrow(model="gpt-4-0613", temp=0.1, streaming=False, local_rxn=True)
+chem_model.run("What is the product of the reaction between styrene and dibromine?")
+```
+
+
 ## ✅ Citation
 Bran, Andres M., et al. "ChemCrow: Augmenting large-language models with chemistry tools." arXiv preprint arXiv:2304.05376 (2023).
 

chemcrow/agents/chemcrow.py

@@ -46,6 +46,7 @@ def __init__(
         streaming: bool = True,
         openai_api_key: Optional[str] = None,
         api_keys: dict = {},
+        local_rxn: bool = False,
     ):
         """Initialize ChemCrow agent."""
 
@@ -58,7 +59,7 @@ def __init__(
         if tools is None:
             api_keys["OPENAI_API_KEY"] = openai_api_key
             tools_llm = _make_llm(tools_model, temp, openai_api_key, streaming)
-            tools = make_tools(tools_llm, api_keys=api_keys, verbose=verbose)
+            tools = make_tools(tools_llm, api_keys=api_keys, local_rxn=local_rxn, verbose=verbose)
 
         # Initialize agent
         self.agent_executor = RetryAgentExecutor.from_agent_and_tools(

chemcrow/agents/tools.py

@@ -6,7 +6,7 @@
 from chemcrow.tools import *
 
 
-def make_tools(llm: BaseLanguageModel, api_keys: dict = {}, verbose=True):
+def make_tools(llm: BaseLanguageModel, api_keys: dict = {}, local_rxn: bool=False, verbose=True):
     serp_api_key = api_keys.get("SERP_API_KEY") or os.getenv("SERP_API_KEY")
     rxn4chem_api_key = api_keys.get("RXN4CHEM_API_KEY") or os.getenv("RXN4CHEM_API_KEY")
     openai_api_key = api_keys.get("OPENAI_API_KEY") or os.getenv("OPENAI_API_KEY")
@@ -48,10 +48,15 @@ def make_tools(llm: BaseLanguageModel, api_keys: dict = {}, verbose=True):
         all_tools += [GetMoleculePrice(chemspace_api_key)]
     if serp_api_key:
         all_tools += [WebSearch(serp_api_key)]
-    if rxn4chem_api_key:
+    if (not local_rxn) and rxn4chem_api_key:
         all_tools += [
             RXNPredict(rxn4chem_api_key),
             RXNRetrosynthesis(rxn4chem_api_key, openai_api_key),
         ]
+    elif local_rxn:
+        all_tools += [
+            RXNPredictLocal(),
+            RXNRetrosynthesisLocal()
+        ]
 
     return all_tools

chemcrow/docker/README.md

@@ -0,0 +1,30 @@
+
+# Tools of organic chemistry
+
+A docker container was prepared for each tool, which exposes an api for requests.
+
+> docker run -d -p 8052:5000 doncamilom/rxnpred:latest
+
+Where 5000 is fixed, and 8082 is the port to be exposed.
+
+A request in curl can look like this
+
+> curl -X POST -H "Content-Type: application/json" -d '{"smiles": "O=C(OC(C)(C)C)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1"}' http://localhost:8082/api/v1/run
+
+Or in Python
+
+```python
+
+import json
+import requests
+
+def reaction_predict(reactants):
+    response = requests.post(
+        "http://localhost:8052/api/v1/run",
+        headers={"Content-Type": "application/json"},
+        data=json.dumps({"smiles": reactants})
+    )
+    return response.json()['product'][0]
+
+product = reaction_predict('CCOCCCCO.CC(=O)Cl')
+```

chemcrow/docker/aizynthfinder/Dockerfile

@@ -0,0 +1,9 @@
+FROM python:3.9
+RUN pip install aizynthfinder[all] flask
+COPY files/ .
+COPY . .
+
+EXPOSE 5000
+ENTRYPOINT ["python"]
+
+CMD ["app.py"]

chemcrow/docker/aizynthfinder/app.py

@@ -0,0 +1,29 @@
+import json
+import subprocess
+
+from flask import Flask, jsonify, request
+
+app = Flask(__name__)
+
+@app.route('/api/v1/run', methods=['POST'])
+def rxnfp():
+    data = request.get_json()
+    target = data.get("target", [])
+
+    command = ["aizynthcli", "--config", "config.yml", "--smiles", f"{target}"]
+
+    print(command)
+    result = subprocess.run(
+        command, check=True, capture_output=True, text=True
+    )
+    print(result)
+
+    # Read output trees.json
+    with open("trees.json", "r") as f:
+        tree = json.load(f)
+
+    return tree
+
+
+if __name__ == "__main__":
+    app.run(host="0.0.0.0", port=5000)

chemcrow/docker/aizynthfinder/config.yml

@@ -0,0 +1,11 @@
+expansion:
+  uspto:
+    - files/uspto_model.onnx
+    - files/uspto_templates.csv.gz
+  ringbreaker:
+    - files/uspto_ringbreaker_model.onnx
+    - files/uspto_ringbreaker_templates.csv.gz
+filter:
+  uspto: files/uspto_filter_model.onnx
+stock:
+  zinc: files/zinc_stock.hdf5

chemcrow/docker/aizynthfinder/files/README.md

@@ -0,0 +1,11 @@
+# Download al lthe important files for runnig aizynthfinder using
+
+```
+download_public_data .
+```
+
+Which comes by installing aizynthfinder
+
+```
+pip install aizynthfinder[all]
+```

chemcrow/docker/molecular-transformer/Dockerfile

@@ -0,0 +1,11 @@
+FROM python:3.10
+WORKDIR /app
+
+RUN pip install rdkit-pypi==2022.3.1
+RUN pip install OpenNMT-py==2.2.0 "numpy<2.0.0"
+
+COPY . .
+COPY input.txt .
+COPY models/ .
+CMD ["python", "app.py"]
+

chemcrow/docker/molecular-transformer/app.py

@@ -0,0 +1,75 @@
+import re
+import subprocess
+from flask import Flask, request, jsonify
+from rdkit import Chem
+
+app = Flask(__name__)
+
+
+SMI_REGEX_PATTERN =  r"(\%\([0-9]{3}\)|\[[^\]]+]|Br?|Cl?|N|O|S|P|F|I|b|c|n|o|s|p|\||\(|\)|\.|=|#|-|\+|\\|\/|:|~|@|\?|>>?|\*|\$|\%[0-9]{2}|[0-9])"
+
+def canonicalize_smiles(smiles, verbose=False): # will raise an Exception if invalid SMILES
+    mol = Chem.MolFromSmiles(smiles)
+    if mol is not None:
+        return Chem.MolToSmiles(mol)
+    else:
+        if verbose:
+            print(f'{smiles} is invalid.')
+        return ''
+
+def smiles_tokenizer(smiles):
+    """Canonicalize and tokenize input smiles"""
+
+    smiles = canonicalize_smiles(smiles)
+    smiles_regex = re.compile(SMI_REGEX_PATTERN)
+    tokens = [token for token in smiles_regex.findall(smiles)]
+    return ' '.join(tokens)
+
+
+@app.route('/api/v1/run', methods=['POST'])
+def f():
+    request_data = request.get_json()
+    input = request_data['smiles']
+
+    # Write the input to 'inp.txt'
+    with open('input.txt', 'w') as f:
+        # Tokenize smiles
+        smi = smiles_tokenizer(input)
+        f.write(smi)
+
+    model_path = 'models/USPTO480k_model_step_400000.pt'
+
+    src_path = 'input.txt'
+    output_path = 'output.txt'
+    n_best = 5
+    beam_size = 10
+    max_length = 300
+    batch_size = 1
+
+    try:
+        # Construct the command to execute
+        cmd = f"onmt_translate -model {model_path} " \
+              f"--src {src_path} " \
+              f"--output {output_path} --n_best {n_best} " \
+              f"--beam_size {beam_size} --max_length {max_length} " \
+              f"--batch_size {batch_size}"
+
+        # Execute the command using subprocess.check_call()
+        subprocess.check_call(cmd, shell=True)
+
+        # Read produced output
+        with open('output.txt', 'r') as f:
+            prods = f.read()
+            prods = re.sub(' ', '', prods).split('\n')
+
+
+        # Return a success message
+        return jsonify({'status': 'SUCCESS', 'product': prods})
+
+    except:
+        return jsonify({'status': 'ERROR', 'product': None})
+
+if __name__ == '__main__':
+    # Run the Flask app
+    app.run(debug=True, host='0.0.0.0')
+

chemcrow/docker/molecular-transformer/models/README.md

@@ -0,0 +1 @@
+# Download model from https://drive.google.com/uc?id=1ywJCJHunoPTB5wr6KdZ8aLv7tMFMBHNy

chemcrow/tools/__init__.py

@@ -6,3 +6,4 @@
 from .safety import *  # noqa
 from .chemspace import *  # noqa
 from .converters import *  # noqa
+from .reactions import *  # noqa

chemcrow/tools/reactions.py

@@ -0,0 +1,122 @@
+"""Self-hosted reaction tools. Retrosynthesis, reaction forward prediction."""
+
+import abc
+import ast
+import re
+from time import sleep
+from typing import Optional
+
+import requests
+
+import json
+from langchain.chat_models import ChatOpenAI
+from langchain.schema import HumanMessage
+from langchain.tools import BaseTool
+
+from chemcrow.utils import is_smiles
+
+__all__ = ["RXNPredictLocal", "RXNRetrosynthesisLocal"]
+
+
+class RXNPredictLocal(BaseTool):
+    """Predict reaction."""
+
+    name = "ReactionPredict"
+    description = (
+        "Predict the outcome of a chemical reaction. "
+        "Takes as input the SMILES of the reactants separated by a dot '.', "
+        "returns SMILES of the products."
+    )
+
+    def _run(self, reactants: str) -> str:
+        """Run reaction prediction."""
+        if not is_smiles(reactants):
+            return "Incorrect input."
+
+        product = self.predict_reaction(reactants)
+        return product
+
+    def predict_reaction(self, reactants: str) -> str:
+        """Make api request."""
+        try:
+            response = requests.post(
+                "http://localhost:8051/api/v1/run",
+                headers={"Content-Type": "application/json"},
+                data=json.dumps({"smiles": reactants})
+            )
+            return response.json()['product'][0]
+        except:
+            return "Error in prediction."
+
+
+class RXNRetrosynthesisLocal(BaseTool):
+    """Predict retrosynthesis."""
+
+    name = "ReactionRetrosynthesis"
+    description = (
+        "Obtain the synthetic route to a chemical compound. "
+        "Takes as input the SMILES of the product, returns recipe."
+    )
+    openai_api_key: str = ""
+
+    def _run(self, reactants: str) -> str:
+        """Run reaction prediction."""
+        # Check that input is smiles
+        if not is_smiles(reactants):
+            return "Incorrect input."
+
+        paths = self.retrosynthesis(reactants)
+        procedure = self.get_action_sequence(paths[0])
+        return procedure
+
+    def retrosynthesis(self, reactants: str) -> str:
+        """Make api request."""
+        response = requests.post(
+            "http://localhost:8052/api/v1/run",
+            headers={"Content-Type": "application/json"},
+            data=json.dumps({"smiles": reactants})
+        )
+        return response.json()
+
+    def get_action_sequence(self, path):
+        """Get sequence of actions."""
+        actions = path
+        json_actions = self._preproc_actions(actions)
+        llm_sum = self._summary_gpt(json_actions)
+        return llm_sum
+
+    def _preproc_actions(self, path):
+        """Preprocess actions."""
+        def _clean_actions(d):
+            if 'metadata' in d:
+                if 'mapped_reaction_smiles' in d['metadata']:
+                    r = d['metadata']['mapped_reaction_smiles'].split(">>")
+                    yield {"reactants": r[1], "products": r[0]}
+            if 'children' in d:
+                for c in d['children']:
+                    yield from _clean_actions(c)
+
+        rxns = list(_clean_actions(path))
+        return rxns
+
+    def _summary_gpt(self, json: dict) -> str:
+        """Describe synthesis."""
+        llm = ChatOpenAI(  # type: ignore
+            temperature=0.05,
+            model_name="gpt-3.5-turbo-16k",
+            request_timeout=2000,
+            max_tokens=2000,
+            openai_api_key=self.openai_api_key,
+        )
+        prompt = (
+            "Here is a chemical synthesis described as a json.\nYour task is "
+            "to describe the synthesis, as if you were giving instructions for"
+            "a recipe. Use only the substances, quantities, temperatures and "
+            "in general any action mentioned in the json file. This is your "
+            "only source of information, do not make up anything else. Also, "
+            "add 15mL of DCM as a solvent in the first step. If you ever need "
+            'to refer to the json file, refer to it as "(by) the tool". '
+            "However avoid references to it. \nFor this task, give as many "
+            f"details as possible.\n {str(json)}"
+        )
+        return llm([HumanMessage(content=prompt)]).content