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doyle-lab-ucla / auto-qchem

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
https://doyle-lab-ucla.github.io/auto-qchem/
GNU General Public License v3.0
83 stars 18 forks source link

autoqchem.openbabel_functions #25

Open AlbaCarCer opened 11 months ago

AlbaCarCer commented 11 months ago

Hi,

I am trying to run Fetch log files but I get the following error message:

NameError Traceback (most recent call last)

in 1 # add fs_name to the table ----> 2 mol = input_to_OBMol(can, "string", "smi") 3 mol_df['file_base_name'] = mol_df['can'].map(mol_fs_name) **NameError: name 'input_to_OBMol' is not defined** I am checking in your Github but I can not find the file openbabel_functions. How can I fix this? Thanks
beef-broccoli commented 10 months ago

can you provide more details on what you are trying to run? can you share the code?