RXNRetrosynthesis failing attempts

[miquelduranfrigola]

Hi, thanks for a truly exciting repository.

I have obtained an RXN4CHEM_API_KEY and I am trying to run chemcrow to give suggest a synthesis plan for a given molecule.

However, code fails after multiple attempts:

ReactionRetrosynthesis
Action Input:
CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccc(OC)c(OC)c1Exception thrown when attempting to run <function RXNRetrosynthesis.predict_retrosynthesis at 0x124731ea0>, attempt 0 of 10
Exception thrown when attempting to run <function RXNRetrosynthesis.predict_retrosynthesis at 0x124731ea0>, attempt 1 of 10
Exception thrown when attempting to run <function RXNRetrosynthesis.predict_retrosynthesis at 0x124731ea0>, attempt 2 of 10
Exception thrown when attempting to run <function RXNRetrosynthesis.predict_retrosynthesis at 0x124731ea0>, attempt 3 of 10
Exception thrown when attempting to run <function RXNRetrosynthesis.predict_retrosynthesis at 0x124731ea0>, attempt 4 of 10
Exception thrown when attempting to run <function RXNRetrosynthesis.predict_retrosynthesis at 0x124731ea0>, attempt 5 of 10
Exception thrown when attempting to run <function RXNRetrosynthesis.predict_retrosynthesis at 0x124731ea0>, attempt 6 of 10
Exception thrown when attempting to run <function RXNRetrosynthesis.predict_retrosynthesis at 0x124731ea0>, attempt 7 of 10
Exception thrown when attempting to run <function RXNRetrosynthesis.predict_retrosynthesis at 0x124731ea0>, attempt 8 of 10
Exception thrown when attempting to run <function RXNRetrosynthesis.predict_retrosynthesis at 0x124731ea0>, attempt 9 of 10
Traceback (most recent call last):
 File "/Users/mduranfrigola/Documents/GitHub/ai-intro-workshop/chemcrowdev.py", line 23, in <module>
  result = mrkl.run(prompt)
 File "/Users/mduranfrigola/miniconda3/envs/chemcrow/lib/python3.10/site-packages/chemcrow/agents/chemcrow.py", line 84, in run
  outputs = self.agent_executor({"input": prompt})
 File "/Users/mduranfrigola/miniconda3/envs/chemcrow/lib/python3.10/site-packages/langchain/chains/base.py", line 282, in __call__
  raise e
 File "/Users/mduranfrigola/miniconda3/envs/chemcrow/lib/python3.10/site-packages/langchain/chains/base.py", line 276, in __call__
  self._call(inputs, run_manager=run_manager)
 File "/Users/mduranfrigola/miniconda3/envs/chemcrow/lib/python3.10/site-packages/langchain/agents/agent.py", line 1036, in _call
  next_step_output = self._take_next_step(
 File "/Users/mduranfrigola/miniconda3/envs/chemcrow/lib/python3.10/site-packages/langchain/agents/agent.py", line 891, in _take_next_step
  observation = tool.run(
 File "/Users/mduranfrigola/miniconda3/envs/chemcrow/lib/python3.10/site-packages/langchain/tools/base.py", line 351, in run
  raise e
 File "/Users/mduranfrigola/miniconda3/envs/chemcrow/lib/python3.10/site-packages/langchain/tools/base.py", line 325, in run
  else self._run(*tool_args, **tool_kwargs)
 File "/Users/mduranfrigola/miniconda3/envs/chemcrow/lib/python3.10/site-packages/chemcrow/tools/rxn4chem.py", line 147, in _run
  prediction_id = self.predict_retrosynthesis(target)
 File "/Users/mduranfrigola/miniconda3/envs/chemcrow/lib/python3.10/site-packages/chemcrow/tools/rxn4chem.py", line 75, in newfn
  return func(*args, **kwargs)
 File "/Users/mduranfrigola/miniconda3/envs/chemcrow/lib/python3.10/site-packages/chemcrow/tools/rxn4chem.py", line 170, in predict_retrosynthesis
  raise KeyError
KeyError

Do you know what may be going on?

Thanks so much in advance.

[SamCox822]

I think I was able to recreate this. I printed the entire response before the error is caught and tries to re-execute and it looks like this:

{'response': {'payload': None, 'metadata': {'uiMessages': {'errors': [{'code': None, 'message': 'User cant create retrosynthesis for current project', 'type': 'ERROR', 'description': None, 'fieldId': None, 'target': 'TOAST', 'duration': 10000}], 'infos': [], 'warnings': []}, 'extendedPagination': {}}}}

which looks like it might be an error with the api key/account? lmk if this helps

[doncamilom]

Hi! I could reproduce the issue.
Apparently it's a problem with the RXN api key. For some reason for me it solved by going to the rxn4chem website and regenerating a new API key https://rxn.app.accelerate.science/rxn/account/keys

[doncamilom]

Can someone confirm if this worked?
It's really all I did and it work. Hope that helps!

[doncamilom]

I worked on a local serving of the RXN tools, see #52.
Can you try and confirm that this works for you?

[miquelduranfrigola]

Thanks all!
I will try asap and let you know asap.