jugoetz
commented
2 months ago Looks like a SMILES input when the model expects a reactionSMILES. Try setting reaction to false in config.yaml
Open caihaihua057200 opened 2 months ago
jugoetz
commented
2 months ago Looks like a SMILES input when the model expects a reactionSMILES. Try setting reaction to false in config.yaml
Description:
I encountered an issue while running the training script with the following command: python run.py train --config config/config.yaml --data-path data/example_dataset.csv
Error Message:
The script fails with the following traceback: Traceback (most recent call last): File "slap-platform-predict-master\src\data\grapher.py", line 108, in build_cgr products = MolFromSmiles(reaction_smiles.split(">>")[1]) IndexError: list index out of range The above exception was the direct cause of the following exception: Traceback (most recent call last): File "D:\xtalpi\SLAM\slap-platform-predict-master\slap-platform-predict-master\run.py", line 134, in
args.func(args, hparams)
File "D:\xtalpi\SLAM\slap-platform-predict-master\slap-platform-predict-master\src\run_experiment.py", line 29, in run_training
data.process()
File "D:\xtalpi\SLAM\slap-platform-predict-master\slap-platform-predict-master\src\data\dataloader.py", line 195, in process
self.graphs = [
File "D:\xtalpi\SLAM\slap-platform-predict-master\slap-platform-predict-master\src\data\dataloader.py", line 196, in
build_cgr(
File "D:\xtalpi\SLAM\slap-platform-predict-master\slap-platform-predict-master\src\data\grapher.py", line 114, in build_cgr
raise ValueError(f"Could not build CGR for reaction: {reaction_smiles}") from e
ValueError: Could not build CGR for reaction: CSi(C)COCC1(/N=C/c2ccc(C(F)(F)F)cc2)CCOCC1