search

aspuru-guzik-group / Tartarus

A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
https://arxiv.org/abs/2209.12487
66 stars 6 forks source link

about some error when running reactivity prediction module #1

Closed Amanda233 closed 1 year ago

Amanda233 commented 1 year ago

Hello! When I run reactivity prediction module.It have such typeError: Traceback (most recent call last): File "/home/amanda/Tartarus/rec_ml_pre.py", line 10, in Ea, Er, sum_Ea_Er, diff_Ea_Er = reactivity.get_properties(smi) File "/home/amanda/Tartarus/tartarus/reactivity.py", line 441, in get_properties sum_Ea_Er = activation_energy + reaction_energy if sa_score <= 6.0 else 10**4 TypeError: '<=' not supported between instances of 'NoneType' and 'float'

Do you have any idea how to solve this error?Is that because SA score is none?

akshat998 commented 1 year ago

Hi Amanda,

Thank you for pointing this out :)

I was wondering which smile (variable smi) you were trying this for. It could definitely be because the sa_score is failing. Looking the smi will help me debug.

Regards Akshat

gkwt commented 1 year ago

Hello @Amanda233 ,

Thank you for reporting the issue.

It is likely that the reactivity module is not installed correctly, so the simulation failed. We will add a print statement to make this error clearer. Please try the following with your smiles

from tartarus import reactivity
result = reactivity.barrier_from_smiles(smiles)

and post your error message, if there is any.

Gary