Compound Compound Name Workflow Associated Target Peak MS Order Precursor m/z Product m/z m/z Height Threshold ... Target Ratio Window Type PeakPolarity Adduct Charge State Retention Time Retention Time Window Integration Strategy PTC Confirmed RT
0 Ketamine (-)-Ketamine TargetPeak NaN ms1 238.09932 238.09932 238.09932 5000 ... NaN eAbsolute Positive M+H 1.0 3.77 30.0 Individual 3.99
1 Ketamine (-)-Ketamine Fragment 1 ms2 238.09932 125.01541 125.01541 5000 ... NaN eAbsolute Positive M+H 1.0 3.77 30.0 Individual 3.99
2 Ketamine (-)-Ketamine Fragment 1 ms2 238.09932 179.06221 179.06221 5000 ... NaN eAbsolute Positive M+H 1.0 3.77 30.0 Individual 3.99
3 Ketamine (-)-Ketamine Fragment 1 ms2 238.09932 207.05737 207.05737 5000 ... NaN eAbsolute Positive M+H 1.0 3.77 30.0 Individual 3.99
4 Ketamine (-)-Ketamine Fragment 1 ms2 238.09932 220.08827 220.08827 5000 ... NaN eAbsolute Positive M+H 1.0 3.77 30.0 Individual 3.99
[5 rows x 25 columns]
Traceback (most recent call last):
File "/arc/project/st-ashapi01-1/RADD/workflow2b/create_dataset.py", line 77, in <module>
data = add_smiles_to_data(data, 'Compound Name')
File "/arc/project/st-ashapi01-1/RADD/workflow2b/create_dataset.py", line 67, in add_smiles_to_data
smiles_dict = {compound: compound_name_to_smiles(compound) for compound in unique_compounds}
File "/arc/project/st-ashapi01-1/RADD/workflow2b/create_dataset.py", line 67, in <dictcomp>
smiles_dict = {compound: compound_name_to_smiles(compound) for compound in unique_compounds}
File "/arc/project/st-ashapi01-1/RADD/workflow2b/create_dataset.py", line 49, in compound_name_to_smiles
raise ValueError("Input must be a string or a pandas Series.")
ValueError: Input must be a string or a pandas Series.
lisatwyw
commented
2 months ago
python create_dataset.py